tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]carbamate

C14H24N2O4 — CID 176798329

IUPACtert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]carbamate
SMILESC[C@@H](CC#N)N(CC1(CO)COC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O4/c1-11(5-6-15)16(12(18)20-13(2,3)4)7-14(8-17)9-19-10-14/h11,17H,5,7-10H2,1-4H3/t11-/m0/s1
InChIKeyAJJQRFTYQBJYJP-NSHDSACASA-N
MW284.36 g/mol
LogP1.53
Rot. Bonds5

About tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]carbamate

tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]carbamate (PubChem CID 176798329) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]carbamate
PubChem CID176798329
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nametert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]carbamate
SMILESC[C@@H](CC#N)N(CC1(CO)COC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O4/c1-11(5-6-15)16(12(18)20-13(2,3)4)7-14(8-17)9-19-10-14/h11,17H,5,7-10H2,1-4H3/t11-/m0/s1
InChIKeyAJJQRFTYQBJYJP-NSHDSACASA-N
XLogP1.53
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate
CID 52908331
tert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate
CID 66338517
tert-butyl N-ethyl-N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 87174502
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 146192524
2-[3-[1-cyanopropan-2-yl(methyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141817
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245582
methyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 91978648
N-(1-cyanopropan-2-yl)-2-hydroxy-N,2-dimethylpropanamide
CID 103429996
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid
CID 11218414
tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate
CID 94920093
tert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate
CID 97184665

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]carbamate (CID 176798329) is tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]carbamate is C[C@@H](CC#N)N(CC1(CO)COC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]carbamate?
The InChIKey is AJJQRFTYQBJYJP-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N2O4/c1-11(5-6-15)16(12(18)20-13(2,3)4)7-14(8-17)9-19-10-14/h11,17H,5,7-10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]carbamate?
tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]carbamate has a molecular weight of 284.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]carbamate is sourced from PubChem (CID 176798329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).