2-[(2R,5S)-5-[[3-(4-chloropyrazol-1-yl)propanoylamino]methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid

C17H25ClN4O3 — CID 166622986

IUPAC2-[(2R,5S)-5-[[3-(4-chloropyrazol-1-yl)propanoylamino]methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CC[C@@H](CNC(=O)CCn2cc(Cl)cn2)N1CC1CC1
InChIInChI=1S/C17H25ClN4O3/c18-13-8-20-21(11-13)6-5-16(23)19-9-15-4-3-14(7-17(24)25)22(15)10-12-1-2-12/h8,11-12,14-15H,1-7,9-10H2,(H,19,23)(H,24,25)/t14-,15+/m1/s1
InChIKeyWRIGCGRHSAMQDM-CABCVRRESA-N
MW368.87 g/mol
LogP1.76
Rot. Bonds9

About 2-[(2R,5S)-5-[[3-(4-chloropyrazol-1-yl)propanoylamino]methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid

2-[(2R,5S)-5-[[3-(4-chloropyrazol-1-yl)propanoylamino]methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 166622986) has the molecular formula C17H25ClN4O3 and a molecular weight of 368.87 g/mol. Its IUPAC name is 2-[(2R,5S)-5-[[3-(4-chloropyrazol-1-yl)propanoylamino]methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5S)-5-[[3-(4-chloropyrazol-1-yl)propanoylamino]methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid
PubChem CID166622986
Molecular FormulaC17H25ClN4O3
Molecular Weight368.87 g/mol
Exact Mass368.16
IUPAC Name2-[(2R,5S)-5-[[3-(4-chloropyrazol-1-yl)propanoylamino]methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CC[C@@H](CNC(=O)CCn2cc(Cl)cn2)N1CC1CC1
InChIInChI=1S/C17H25ClN4O3/c18-13-8-20-21(11-13)6-5-16(23)19-9-15-4-3-14(7-17(24)25)22(15)10-12-1-2-12/h8,11-12,14-15H,1-7,9-10H2,(H,19,23)(H,24,25)/t14-,15+/m1/s1
InChIKeyWRIGCGRHSAMQDM-CABCVRRESA-N
XLogP1.76
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-[[3-(4-chloropyrazol-1-yl)propanoylamino]methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5S)-5-[[3-(4-chloropyrazol-1-yl)propanoylamino]methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid (CID 166622986) is 2-[(2R,5S)-5-[[3-(4-chloropyrazol-1-yl)propanoylamino]methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5S)-5-[[3-(4-chloropyrazol-1-yl)propanoylamino]methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5S)-5-[[3-(4-chloropyrazol-1-yl)propanoylamino]methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid is O=C(O)C[C@H]1CC[C@@H](CNC(=O)CCn2cc(Cl)cn2)N1CC1CC1.
What is the InChIKey of 2-[(2R,5S)-5-[[3-(4-chloropyrazol-1-yl)propanoylamino]methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is WRIGCGRHSAMQDM-CABCVRRESA-N. The full InChI is InChI=1S/C17H25ClN4O3/c18-13-8-20-21(11-13)6-5-16(23)19-9-15-4-3-14(7-17(24)25)22(15)10-12-1-2-12/h8,11-12,14-15H,1-7,9-10H2,(H,19,23)(H,24,25)/t14-,15+/m1/s1.
What are the key properties of 2-[(2R,5S)-5-[[3-(4-chloropyrazol-1-yl)propanoylamino]methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid?
2-[(2R,5S)-5-[[3-(4-chloropyrazol-1-yl)propanoylamino]methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 368.87 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-[[3-(4-chloropyrazol-1-yl)propanoylamino]methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 166622986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).