[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C11H14ClNO3 — CID 20638367

IUPAC[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)[C@H](O)CCl
InChIInChI=1S/C11H14ClNO3/c12-7-10(14)9(13-11(15)16)6-8-4-2-1-3-5-8/h1-5,9-10,13-14H,6-7H2,(H,15,16)/t9-,10+/m0/s1
InChIKeyZSALEBOIWNAMBX-VHSXEESVSA-N
MW243.69 g/mol
LogP1.47
Rot. Bonds5

About [(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 20638367) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is [(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID20638367
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)[C@H](O)CCl
InChIInChI=1S/C11H14ClNO3/c12-7-10(14)9(13-11(15)16)6-8-4-2-1-3-5-8/h1-5,9-10,13-14H,6-7H2,(H,15,16)/t9-,10+/m0/s1
InChIKeyZSALEBOIWNAMBX-VHSXEESVSA-N
XLogP1.47
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 54537768
[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 19070976
[(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68687987
[(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69072488
[(2S,3S)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69439631
[(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 167060741
[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 141047745
[(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid
CID 68608862
[(2S,3S)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87741183
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70144987
[(2S,3S)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68831704
[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]carbamic acid
CID 70146918

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 20638367) is [(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1ccccc1)[C@H](O)CCl.
What is the InChIKey of [(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is ZSALEBOIWNAMBX-VHSXEESVSA-N. The full InChI is InChI=1S/C11H14ClNO3/c12-7-10(14)9(13-11(15)16)6-8-4-2-1-3-5-8/h1-5,9-10,13-14H,6-7H2,(H,15,16)/t9-,10+/m0/s1.
What are the key properties of [(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 243.69 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 20638367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).