tert-butyl-[(2R,3S)-1-(4-cyanophenyl)-3-hydroxybutan-2-yl]carbamic acid

C16H22N2O3 — CID 129188167

IUPACtert-butyl-[(2R,3S)-1-(4-cyanophenyl)-3-hydroxybutan-2-yl]carbamic acid
SMILESC[C@H](O)[C@@H](Cc1ccc(C#N)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H22N2O3/c1-11(19)14(18(15(20)21)16(2,3)4)9-12-5-7-13(10-17)8-6-12/h5-8,11,14,19H,9H2,1-4H3,(H,20,21)/t11-,14+/m0/s1
InChIKeyISWXDQUUTYFYCG-SMDDNHRTSA-N
MW290.36 g/mol
LogP2.63
Rot. Bonds4

About tert-butyl-[(2R,3S)-1-(4-cyanophenyl)-3-hydroxybutan-2-yl]carbamic acid

tert-butyl-[(2R,3S)-1-(4-cyanophenyl)-3-hydroxybutan-2-yl]carbamic acid (PubChem CID 129188167) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl-[(2R,3S)-1-(4-cyanophenyl)-3-hydroxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R,3S)-1-(4-cyanophenyl)-3-hydroxybutan-2-yl]carbamic acid
PubChem CID129188167
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl-[(2R,3S)-1-(4-cyanophenyl)-3-hydroxybutan-2-yl]carbamic acid
SMILESC[C@H](O)[C@@H](Cc1ccc(C#N)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H22N2O3/c1-11(19)14(18(15(20)21)16(2,3)4)9-12-5-7-13(10-17)8-6-12/h5-8,11,14,19H,9H2,1-4H3,(H,20,21)/t11-,14+/m0/s1
InChIKeyISWXDQUUTYFYCG-SMDDNHRTSA-N
XLogP2.63
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-benzyl-3-hydroxypiperidine-1-carboxylate
CID 44413822
3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate
CID 122189543
cis-tert-Butyl 2-benzyl-3-hydroxypyrrolidine-1-carboxylate
CID 11129586
tert-butyl (2R,3S,4R)-2-cyano-3-(2'-fluoro-[1,1'-biphenyl]-4-yl)-4-(hydroxymethyl)azetidine-1-carboxylate
CID 127054641
methyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate
CID 11139088
tert-butyl-[(2S)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]carbamic acid
CID 66766415
tert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid
CID 67066068
tert-butyl-[(2S,3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 67089259
tert-butyl-[(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 67089261
tert-butyl-[(E,2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
CID 67089317
tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
CID 67089318
tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid
CID 67089336

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3S)-1-(4-cyanophenyl)-3-hydroxybutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R,3S)-1-(4-cyanophenyl)-3-hydroxybutan-2-yl]carbamic acid (CID 129188167) is tert-butyl-[(2R,3S)-1-(4-cyanophenyl)-3-hydroxybutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R,3S)-1-(4-cyanophenyl)-3-hydroxybutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R,3S)-1-(4-cyanophenyl)-3-hydroxybutan-2-yl]carbamic acid is C[C@H](O)[C@@H](Cc1ccc(C#N)cc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R,3S)-1-(4-cyanophenyl)-3-hydroxybutan-2-yl]carbamic acid?
The InChIKey is ISWXDQUUTYFYCG-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(19)14(18(15(20)21)16(2,3)4)9-12-5-7-13(10-17)8-6-12/h5-8,11,14,19H,9H2,1-4H3,(H,20,21)/t11-,14+/m0/s1.
What are the key properties of tert-butyl-[(2R,3S)-1-(4-cyanophenyl)-3-hydroxybutan-2-yl]carbamic acid?
tert-butyl-[(2R,3S)-1-(4-cyanophenyl)-3-hydroxybutan-2-yl]carbamic acid has a molecular weight of 290.36 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3S)-1-(4-cyanophenyl)-3-hydroxybutan-2-yl]carbamic acid is sourced from PubChem (CID 129188167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).