(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid

C20H20BrFN2O4 — CID 137461409

IUPAC(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
SMILESO=C(N[C@H]1CCN(C(=O)O)[C@H]1Cc1cccc(Br)c1F)OCc1ccccc1
InChIInChI=1S/C20H20BrFN2O4/c21-15-8-4-7-14(18(15)22)11-17-16(9-10-24(17)20(26)27)23-19(25)28-12-13-5-2-1-3-6-13/h1-8,16-17H,9-12H2,(H,23,25)(H,26,27)/t16-,17-/m0/s1
InChIKeyVIIGDNJTYZVQLC-IRXDYDNUSA-N
MW451.29 g/mol
LogP4.18
Rot. Bonds5

About (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid

(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid (PubChem CID 137461409) has the molecular formula C20H20BrFN2O4 and a molecular weight of 451.29 g/mol. Its IUPAC name is (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
PubChem CID137461409
Molecular FormulaC20H20BrFN2O4
Molecular Weight451.29 g/mol
Exact Mass450.06
IUPAC Name(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
SMILESO=C(N[C@H]1CCN(C(=O)O)[C@H]1Cc1cccc(Br)c1F)OCc1ccccc1
InChIInChI=1S/C20H20BrFN2O4/c21-15-8-4-7-14(18(15)22)11-17-16(9-10-24(17)20(26)27)23-19(25)28-12-13-5-2-1-3-6-13/h1-8,16-17H,9-12H2,(H,23,25)(H,26,27)/t16-,17-/m0/s1
InChIKeyVIIGDNJTYZVQLC-IRXDYDNUSA-N
XLogP4.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid (CID 137461409) is (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid is O=C(N[C@H]1CCN(C(=O)O)[C@H]1Cc1cccc(Br)c1F)OCc1ccccc1.
What is the InChIKey of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is VIIGDNJTYZVQLC-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H20BrFN2O4/c21-15-8-4-7-14(18(15)22)11-17-16(9-10-24(17)20(26)27)23-19(25)28-12-13-5-2-1-3-6-13/h1-8,16-17H,9-12H2,(H,23,25)(H,26,27)/t16-,17-/m0/s1.
What are the key properties of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 451.29 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 137461409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).