2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid

C20H22FN3O4 — CID 138525291

IUPAC2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
SMILESCOc1ccc([C@@H]2CN(CC(=O)O)C[C@H]2NC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FN3O4/c1-28-16-8-2-13(3-9-16)17-10-24(12-19(25)26)11-18(17)23-20(27)22-15-6-4-14(21)5-7-15/h2-9,17-18H,10-12H2,1H3,(H,25,26)(H2,22,23,27)/t17-,18+/m0/s1
InChIKeyDQRAIIYCKBHRKZ-ZWKOTPCHSA-N
MW387.41 g/mol
LogP2.51
Rot. Bonds6

About 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid

2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid (PubChem CID 138525291) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
PubChem CID138525291
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
SMILESCOc1ccc([C@@H]2CN(CC(=O)O)C[C@H]2NC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FN3O4/c1-28-16-8-2-13(3-9-16)17-10-24(12-19(25)26)11-18(17)23-20(27)22-15-6-4-14(21)5-7-15/h2-9,17-18H,10-12H2,1H3,(H,25,26)(H2,22,23,27)/t17-,18+/m0/s1
InChIKeyDQRAIIYCKBHRKZ-ZWKOTPCHSA-N
XLogP2.51
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
CID 70747208
N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70735692
ethyl 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]propanoate
CID 122582950
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 120761521
1-(4-bromophenyl)-3-[(4S)-5-(4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea
CID 139475898
1-(4-chlorophenyl)-3-[1-(2,2-difluoropropanoyl)-4-(4-methoxyphenyl)piperidin-3-yl]urea
CID 134347535
1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea
CID 139466768
1-[1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)urea
CID 134347520
1-(4-chlorophenyl)-3-[(4R)-1-[(5-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)piperidin-4-yl]urea
CID 139475514
1-(4-chlorophenyl)-3-[1-[(5-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)piperidin-4-yl]urea
CID 139468150
1-[(4R)-1,5-bis(4-methoxyphenyl)-2-oxopiperidin-4-yl]-3-(4-chlorophenyl)urea
CID 139475787
1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea
CID 139475853

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid (CID 138525291) is 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid is COc1ccc([C@@H]2CN(CC(=O)O)C[C@H]2NC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid?
The InChIKey is DQRAIIYCKBHRKZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-28-16-8-2-13(3-9-16)17-10-24(12-19(25)26)11-18(17)23-20(27)22-15-6-4-14(21)5-7-15/h2-9,17-18H,10-12H2,1H3,(H,25,26)(H2,22,23,27)/t17-,18+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid?
2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 387.41 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 138525291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).