2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid

C27H38ClN3O3 — CID 71293715

IUPAC2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
SMILESCc1cccc(Cl)c1CN1C[C@H](C)[C@](CC(=O)O)(C(=O)NC2CCN(CC3=CCCC3)CC2)C1
InChIInChI=1S/C27H38ClN3O3/c1-19-6-5-9-24(28)23(19)17-31-15-20(2)27(18-31,14-25(32)33)26(34)29-22-10-12-30(13-11-22)16-21-7-3-4-8-21/h5-7,9,20,22H,3-4,8,10-18H2,1-2H3,(H,29,34)(H,32,33)/t20-,27+/m0/s1
InChIKeyQQFJWVDGLRZHFD-CCLHPLFOSA-N
MW488.07 g/mol
LogP4.25
Rot. Bonds8

About 2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid

2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (PubChem CID 71293715) has the molecular formula C27H38ClN3O3 and a molecular weight of 488.07 g/mol. Its IUPAC name is 2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
PubChem CID71293715
Molecular FormulaC27H38ClN3O3
Molecular Weight488.07 g/mol
Exact Mass487.26
IUPAC Name2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
SMILESCc1cccc(Cl)c1CN1C[C@H](C)[C@](CC(=O)O)(C(=O)NC2CCN(CC3=CCCC3)CC2)C1
InChIInChI=1S/C27H38ClN3O3/c1-19-6-5-9-24(28)23(19)17-31-15-20(2)27(18-31,14-25(32)33)26(34)29-22-10-12-30(13-11-22)16-21-7-3-4-8-21/h5-7,9,20,22H,3-4,8,10-18H2,1-2H3,(H,29,34)(H,32,33)/t20-,27+/m0/s1
InChIKeyQQFJWVDGLRZHFD-CCLHPLFOSA-N
XLogP4.25
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.07
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (CID 71293715) is 2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid is Cc1cccc(Cl)c1CN1C[C@H](C)[C@](CC(=O)O)(C(=O)NC2CCN(CC3=CCCC3)CC2)C1.
What is the InChIKey of 2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?
The InChIKey is QQFJWVDGLRZHFD-CCLHPLFOSA-N. The full InChI is InChI=1S/C27H38ClN3O3/c1-19-6-5-9-24(28)23(19)17-31-15-20(2)27(18-31,14-25(32)33)26(34)29-22-10-12-30(13-11-22)16-21-7-3-4-8-21/h5-7,9,20,22H,3-4,8,10-18H2,1-2H3,(H,29,34)(H,32,33)/t20-,27+/m0/s1.
What are the key properties of 2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?
2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid has a molecular weight of 488.07 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 71293715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).