(3S)-3-aminobutan-1-ol;tert-butyl N-[(2S)-4-(difluoromethoxy)butan-2-yl]carbamate;tert-butyl N-[(2S)-4-hydroxybutan-2-yl]carbamate;(2S)-4-(difluoromethoxy)butan-2-amine;dihydrochloride

C28H62Cl2F4N4O8 — CID 158328701

IUPAC(3S)-3-aminobutan-1-ol;tert-butyl N-[(2S)-4-(difluoromethoxy)butan-2-yl]carbamate;tert-butyl N-[(2S)-4-hydroxybutan-2-yl]carbamate;(2S)-4-(difluoromethoxy)butan-2-amine;dihydrochloride
SMILESC[C@@H](CCO)NC(=O)OC(C)(C)C.C[C@@H](CCOC(F)F)NC(=O)OC(C)(C)C.C[C@H](N)CCO.C[C@H](N)CCOC(F)F.Cl.Cl
InChIInChI=1S/C10H19F2NO3.C9H19NO3.C5H11F2NO.C4H11NO.2ClH/c1-7(5-6-15-8(11)12)13-9(14)16-10(2,3)4;1-7(5-6-11)10-8(12)13-9(2,3)4;1-4(8)2-3-9-5(6)7;1-4(5)2-3-6;;/h7-8H,5-6H2,1-4H3,(H,13,14);7,11H,5-6H2,1-4H3,(H,10,12);4-5H,2-3,8H2,1H3;4,6H,2-3,5H2,1H3;2*1H/t2*7-;2*4-;;/m0000../s1
InChIKeyBDFJQWJNJPDWAJ-BFXLRYTKSA-N
MW729.72 g/mol
LogP5.33
Rot. Bonds14

About (3S)-3-aminobutan-1-ol;tert-butyl N-[(2S)-4-(difluoromethoxy)butan-2-yl]carbamate;tert-butyl N-[(2S)-4-hydroxybutan-2-yl]carbamate;(2S)-4-(difluoromethoxy)butan-2-amine;dihydrochloride

(3S)-3-aminobutan-1-ol;tert-butyl N-[(2S)-4-(difluoromethoxy)butan-2-yl]carbamate;tert-butyl N-[(2S)-4-hydroxybutan-2-yl]carbamate;(2S)-4-(difluoromethoxy)butan-2-amine;dihydrochloride (PubChem CID 158328701) has the molecular formula C28H62Cl2F4N4O8 and a molecular weight of 729.72 g/mol. Its IUPAC name is (3S)-3-aminobutan-1-ol;tert-butyl N-[(2S)-4-(difluoromethoxy)butan-2-yl]carbamate;tert-butyl N-[(2S)-4-hydroxybutan-2-yl]carbamate;(2S)-4-(difluoromethoxy)butan-2-amine;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-aminobutan-1-ol;tert-butyl N-[(2S)-4-(difluoromethoxy)butan-2-yl]carbamate;tert-butyl N-[(2S)-4-hydroxybutan-2-yl]carbamate;(2S)-4-(difluoromethoxy)butan-2-amine;dihydrochloride
PubChem CID158328701
Molecular FormulaC28H62Cl2F4N4O8
Molecular Weight729.72 g/mol
Exact Mass728.39
IUPAC Name(3S)-3-aminobutan-1-ol;tert-butyl N-[(2S)-4-(difluoromethoxy)butan-2-yl]carbamate;tert-butyl N-[(2S)-4-hydroxybutan-2-yl]carbamate;(2S)-4-(difluoromethoxy)butan-2-amine;dihydrochloride
SMILESC[C@@H](CCO)NC(=O)OC(C)(C)C.C[C@@H](CCOC(F)F)NC(=O)OC(C)(C)C.C[C@H](N)CCO.C[C@H](N)CCOC(F)F.Cl.Cl
InChIInChI=1S/C10H19F2NO3.C9H19NO3.C5H11F2NO.C4H11NO.2ClH/c1-7(5-6-15-8(11)12)13-9(14)16-10(2,3)4;1-7(5-6-11)10-8(12)13-9(2,3)4;1-4(8)2-3-9-5(6)7;1-4(5)2-3-6;;/h7-8H,5-6H2,1-4H3,(H,13,14);7,11H,5-6H2,1-4H3,(H,10,12);4-5H,2-3,8H2,1H3;4,6H,2-3,5H2,1H3;2*1H/t2*7-;2*4-;;/m0000../s1
InChIKeyBDFJQWJNJPDWAJ-BFXLRYTKSA-N
XLogP5.33
TPSA187.62 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.72
LogP ≤ 55.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-aminobutan-1-ol;tert-butyl N-[(2S)-4-(difluoromethoxy)butan-2-yl]carbamate;tert-butyl N-[(2S)-4-hydroxybutan-2-yl]carbamate;(2S)-4-(difluoromethoxy)butan-2-amine;dihydrochloride with MolForge

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Related Compounds

tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]pentanoic acid
CID 170107362
tert-butyl N-[(2R,4S)-4-fluoro-5-hydroxypentan-2-yl]carbamate
CID 172915809
3-aminopentane-1,5-diol;tert-butyl N-(1,5-dihydroxypentan-3-yl)carbamate
CID 161209613
tert-butyl N-[4-amino-3-(4-hydroxybutan-2-ylamino)butan-2-yl]carbamate
CID 102730417
tert-butyl N-[(2S)-1-fluoro-4-hydroxybutan-2-yl]carbamate
CID 93002503
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
tert-butyl N-[4-(2-methoxypropan-2-yloxy)butan-2-yl]carbamate
CID 143288950
tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride
CID 167718807
tert-butyl N-[(3R)-2-amino-4-methylpentan-3-yl]carbamate
CID 83350039
methyl (2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86775505
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777

Frequently Asked Questions

What is the IUPAC name of (3S)-3-aminobutan-1-ol;tert-butyl N-[(2S)-4-(difluoromethoxy)butan-2-yl]carbamate;tert-butyl N-[(2S)-4-hydroxybutan-2-yl]carbamate;(2S)-4-(difluoromethoxy)butan-2-amine;dihydrochloride?
The IUPAC name of (3S)-3-aminobutan-1-ol;tert-butyl N-[(2S)-4-(difluoromethoxy)butan-2-yl]carbamate;tert-butyl N-[(2S)-4-hydroxybutan-2-yl]carbamate;(2S)-4-(difluoromethoxy)butan-2-amine;dihydrochloride (CID 158328701) is (3S)-3-aminobutan-1-ol;tert-butyl N-[(2S)-4-(difluoromethoxy)butan-2-yl]carbamate;tert-butyl N-[(2S)-4-hydroxybutan-2-yl]carbamate;(2S)-4-(difluoromethoxy)butan-2-amine;dihydrochloride.
What is the SMILES notation for (3S)-3-aminobutan-1-ol;tert-butyl N-[(2S)-4-(difluoromethoxy)butan-2-yl]carbamate;tert-butyl N-[(2S)-4-hydroxybutan-2-yl]carbamate;(2S)-4-(difluoromethoxy)butan-2-amine;dihydrochloride?
The canonical SMILES for (3S)-3-aminobutan-1-ol;tert-butyl N-[(2S)-4-(difluoromethoxy)butan-2-yl]carbamate;tert-butyl N-[(2S)-4-hydroxybutan-2-yl]carbamate;(2S)-4-(difluoromethoxy)butan-2-amine;dihydrochloride is C[C@@H](CCO)NC(=O)OC(C)(C)C.C[C@@H](CCOC(F)F)NC(=O)OC(C)(C)C.C[C@H](N)CCO.C[C@H](N)CCOC(F)F.Cl.Cl.
What is the InChIKey of (3S)-3-aminobutan-1-ol;tert-butyl N-[(2S)-4-(difluoromethoxy)butan-2-yl]carbamate;tert-butyl N-[(2S)-4-hydroxybutan-2-yl]carbamate;(2S)-4-(difluoromethoxy)butan-2-amine;dihydrochloride?
The InChIKey is BDFJQWJNJPDWAJ-BFXLRYTKSA-N. The full InChI is InChI=1S/C10H19F2NO3.C9H19NO3.C5H11F2NO.C4H11NO.2ClH/c1-7(5-6-15-8(11)12)13-9(14)16-10(2,3)4;1-7(5-6-11)10-8(12)13-9(2,3)4;1-4(8)2-3-9-5(6)7;1-4(5)2-3-6;;/h7-8H,5-6H2,1-4H3,(H,13,14);7,11H,5-6H2,1-4H3,(H,10,12);4-5H,2-3,8H2,1H3;4,6H,2-3,5H2,1H3;2*1H/t2*7-;2*4-;;/m0000../s1.
What are the key properties of (3S)-3-aminobutan-1-ol;tert-butyl N-[(2S)-4-(difluoromethoxy)butan-2-yl]carbamate;tert-butyl N-[(2S)-4-hydroxybutan-2-yl]carbamate;(2S)-4-(difluoromethoxy)butan-2-amine;dihydrochloride?
(3S)-3-aminobutan-1-ol;tert-butyl N-[(2S)-4-(difluoromethoxy)butan-2-yl]carbamate;tert-butyl N-[(2S)-4-hydroxybutan-2-yl]carbamate;(2S)-4-(difluoromethoxy)butan-2-amine;dihydrochloride has a molecular weight of 729.72 g/mol, XLogP of 5.33, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-aminobutan-1-ol;tert-butyl N-[(2S)-4-(difluoromethoxy)butan-2-yl]carbamate;tert-butyl N-[(2S)-4-hydroxybutan-2-yl]carbamate;(2S)-4-(difluoromethoxy)butan-2-amine;dihydrochloride is sourced from PubChem (CID 158328701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).