tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate

C18H27BrN2O3 — CID 142873960

IUPACtert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(O)CNC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C18H27BrN2O3/c1-12(21-16(23)24-17(2,3)4)15(22)11-20-18(8-9-18)13-6-5-7-14(19)10-13/h5-7,10,12,15,20,22H,8-9,11H2,1-4H3,(H,21,23)/t12-,15?/m0/s1
InChIKeyQKENJBPFKFLJBQ-SFVWDYPZSA-N
MW399.33 g/mol
LogP3.30
Rot. Bonds6

About tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate

tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate (PubChem CID 142873960) has the molecular formula C18H27BrN2O3 and a molecular weight of 399.33 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate
PubChem CID142873960
Molecular FormulaC18H27BrN2O3
Molecular Weight399.33 g/mol
Exact Mass398.12
IUPAC Nametert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(O)CNC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C18H27BrN2O3/c1-12(21-16(23)24-17(2,3)4)15(22)11-20-18(8-9-18)13-6-5-7-14(19)10-13/h5-7,10,12,15,20,22H,8-9,11H2,1-4H3,(H,21,23)/t12-,15?/m0/s1
InChIKeyQKENJBPFKFLJBQ-SFVWDYPZSA-N
XLogP3.30
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S,3R)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58802358
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate
CID 91254054
tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 86644019
tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate
CID 118996733
tert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate
CID 68698097
tert-butyl N-[4-[[8-(3-bromophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate
CID 143083127
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide
CID 160967111
tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate
CID 102730601
tert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate
CID 155950210
3-(3-bromophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630979
4-(3-bromophenyl)-N-(3-methoxy-2-methylpropyl)oxan-4-amine
CID 86804392

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate (CID 142873960) is tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(O)CNC1(c2cccc(Br)c2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate?
The InChIKey is QKENJBPFKFLJBQ-SFVWDYPZSA-N. The full InChI is InChI=1S/C18H27BrN2O3/c1-12(21-16(23)24-17(2,3)4)15(22)11-20-18(8-9-18)13-6-5-7-14(19)10-13/h5-7,10,12,15,20,22H,8-9,11H2,1-4H3,(H,21,23)/t12-,15?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 399.33 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 142873960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).