2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride

C16H27ClN4O3 — CID 154898396

IUPAC2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride
SMILESCC(C)[C@H]1CN(CC(=O)O)C[C@@H]1NC(=O)CCCc1cn[nH]c1.Cl
InChIInChI=1S/C16H26N4O3.ClH/c1-11(2)13-8-20(10-16(22)23)9-14(13)19-15(21)5-3-4-12-6-17-18-7-12;/h6-7,11,13-14H,3-5,8-10H2,1-2H3,(H,17,18)(H,19,21)(H,22,23);1H/t13-,14+;/m1./s1
InChIKeyNBWQEWYNNZQQHZ-DFQHDRSWSA-N
MW358.87 g/mol
LogP1.31
Rot. Bonds8

About 2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride

2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride (PubChem CID 154898396) has the molecular formula C16H27ClN4O3 and a molecular weight of 358.87 g/mol. Its IUPAC name is 2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride
PubChem CID154898396
Molecular FormulaC16H27ClN4O3
Molecular Weight358.87 g/mol
Exact Mass358.18
IUPAC Name2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride
SMILESCC(C)[C@H]1CN(CC(=O)O)C[C@@H]1NC(=O)CCCc1cn[nH]c1.Cl
InChIInChI=1S/C16H26N4O3.ClH/c1-11(2)13-8-20(10-16(22)23)9-14(13)19-15(21)5-3-4-12-6-17-18-7-12;/h6-7,11,13-14H,3-5,8-10H2,1-2H3,(H,17,18)(H,19,21)(H,22,23);1H/t13-,14+;/m1./s1
InChIKeyNBWQEWYNNZQQHZ-DFQHDRSWSA-N
XLogP1.31
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

N-[(1R,2S)-2-phenylcyclopropyl]-4-(1H-pyrazol-4-yl)butanamide
CID 74244776
2-[(3S,4R)-3-propan-2-yl-4-[(5-propyl-1,2-oxazole-3-carbonyl)amino]pyrrolidin-1-yl]acetic acid;hydrochloride
CID 154897438
N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-propan-2-ylpyrrolidin-3-yl]-4-phenoxybutanamide
CID 133127621
N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(1H-pyrazol-4-yl)propanamide
CID 118770590
N-[(3R,4R)-3-(oxan-4-yl)oxan-4-yl]-4-(1H-pyrazol-4-yl)butanamide
CID 133267954
4-(1H-pyrazol-4-yl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]butanamide
CID 125165028
3-hydroxy-N-[(3R,4S)-4-propan-2-yl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide;hydrochloride
CID 154898295
(2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidine-2-carboxamide
CID 72907866
2-[(3S,4R)-3-propyl-4-(4-thiophen-2-ylbutanoylamino)pyrrolidin-1-yl]acetic acid;hydrochloride
CID 154899298
N-[1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
CID 156603804
N-[(3S,4R)-1-[4-(4-fluorophenyl)butanoyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70777047
4-phenyl-N-(1H-pyrazol-4-ylmethyl)butanamide
CID 60769926

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride (CID 154898396) is 2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride is CC(C)[C@H]1CN(CC(=O)O)C[C@@H]1NC(=O)CCCc1cn[nH]c1.Cl.
What is the InChIKey of 2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride?
The InChIKey is NBWQEWYNNZQQHZ-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H26N4O3.ClH/c1-11(2)13-8-20(10-16(22)23)9-14(13)19-15(21)5-3-4-12-6-17-18-7-12;/h6-7,11,13-14H,3-5,8-10H2,1-2H3,(H,17,18)(H,19,21)(H,22,23);1H/t13-,14+;/m1./s1.
What are the key properties of 2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride?
2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride has a molecular weight of 358.87 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 154898396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).