1-[(2S)-oxiran-2-yl]ethyl-(4-phenylmethoxyphenyl)carbamic acid

C18H19NO4 — CID 87654320

IUPAC1-[(2S)-oxiran-2-yl]ethyl-(4-phenylmethoxyphenyl)carbamic acid
SMILESCC([C@H]1CO1)N(C(=O)O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H19NO4/c1-13(17-12-23-17)19(18(20)21)15-7-9-16(10-8-15)22-11-14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3,(H,20,21)/t13?,17-/m1/s1
InChIKeyXTNHYJRYWFMBHA-LRHAYUFXSA-N
MW313.35 g/mol
LogP3.54
Rot. Bonds6

About 1-[(2S)-oxiran-2-yl]ethyl-(4-phenylmethoxyphenyl)carbamic acid

1-[(2S)-oxiran-2-yl]ethyl-(4-phenylmethoxyphenyl)carbamic acid (PubChem CID 87654320) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-[(2S)-oxiran-2-yl]ethyl-(4-phenylmethoxyphenyl)carbamic acid.

Molecular Properties

Compound Name1-[(2S)-oxiran-2-yl]ethyl-(4-phenylmethoxyphenyl)carbamic acid
PubChem CID87654320
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name1-[(2S)-oxiran-2-yl]ethyl-(4-phenylmethoxyphenyl)carbamic acid
SMILESCC([C@H]1CO1)N(C(=O)O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H19NO4/c1-13(17-12-23-17)19(18(20)21)15-7-9-16(10-8-15)22-11-14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3,(H,20,21)/t13?,17-/m1/s1
InChIKeyXTNHYJRYWFMBHA-LRHAYUFXSA-N
XLogP3.54
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(S)-[(2S)-oxiran-2-yl]-(4-phenylmethoxyphenyl)methanol
CID 11172882
cyclopropyl-(4-phenylmethoxyphenyl)carbamic acid
CID 67143911
(2R)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490297
(2S)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490295
(1S)-N,N-dibenzyl-1-[(2R)-oxiran-2-yl]ethanamine
CID 11173187
2-[benzyl-[[(2S)-oxiran-2-yl]methyl]amino]-N-(4-phenylmethoxyphenyl)acetamide
CID 101360196
1-ethyl-1-(4-phenylmethoxyphenyl)urea
CID 67835509
N-[4-(dimethylamino)phenyl]-2-(4-phenylmethoxyanilino)propanamide
CID 154774074
N-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide
CID 159165928
N-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide
CID 58047669
(4-phenylmethoxyphenyl) hypobromite
CID 151898979
2-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]propan-1-ol
CID 118954631

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-oxiran-2-yl]ethyl-(4-phenylmethoxyphenyl)carbamic acid?
The IUPAC name of 1-[(2S)-oxiran-2-yl]ethyl-(4-phenylmethoxyphenyl)carbamic acid (CID 87654320) is 1-[(2S)-oxiran-2-yl]ethyl-(4-phenylmethoxyphenyl)carbamic acid.
What is the SMILES notation for 1-[(2S)-oxiran-2-yl]ethyl-(4-phenylmethoxyphenyl)carbamic acid?
The canonical SMILES for 1-[(2S)-oxiran-2-yl]ethyl-(4-phenylmethoxyphenyl)carbamic acid is CC([C@H]1CO1)N(C(=O)O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[(2S)-oxiran-2-yl]ethyl-(4-phenylmethoxyphenyl)carbamic acid?
The InChIKey is XTNHYJRYWFMBHA-LRHAYUFXSA-N. The full InChI is InChI=1S/C18H19NO4/c1-13(17-12-23-17)19(18(20)21)15-7-9-16(10-8-15)22-11-14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3,(H,20,21)/t13?,17-/m1/s1.
What are the key properties of 1-[(2S)-oxiran-2-yl]ethyl-(4-phenylmethoxyphenyl)carbamic acid?
1-[(2S)-oxiran-2-yl]ethyl-(4-phenylmethoxyphenyl)carbamic acid has a molecular weight of 313.35 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-oxiran-2-yl]ethyl-(4-phenylmethoxyphenyl)carbamic acid is sourced from PubChem (CID 87654320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).