(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid

C20H25N5O4 — CID 155918605

IUPAC(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid
SMILESCc1nnnn1-c1ccc(CC(=O)N2CC[C@H](O)[C@](CC3CC3)(C(=O)O)C2)cc1
InChIInChI=1S/C20H25N5O4/c1-13-21-22-23-25(13)16-6-4-14(5-7-16)10-18(27)24-9-8-17(26)20(12-24,19(28)29)11-15-2-3-15/h4-7,15,17,26H,2-3,8-12H2,1H3,(H,28,29)/t17-,20+/m0/s1
InChIKeyUHNFLOHQRDQFPK-FXAWDEMLSA-N
MW399.45 g/mol
LogP0.98
Rot. Bonds6

About (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid

(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid (PubChem CID 155918605) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid
PubChem CID155918605
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid
SMILESCc1nnnn1-c1ccc(CC(=O)N2CC[C@H](O)[C@](CC3CC3)(C(=O)O)C2)cc1
InChIInChI=1S/C20H25N5O4/c1-13-21-22-23-25(13)16-6-4-14(5-7-16)10-18(27)24-9-8-17(26)20(12-24,19(28)29)11-15-2-3-15/h4-7,15,17,26H,2-3,8-12H2,1H3,(H,28,29)/t17-,20+/m0/s1
InChIKeyUHNFLOHQRDQFPK-FXAWDEMLSA-N
XLogP0.98
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-1-[2-(3-chloro-5-fluorophenyl)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 157011098
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
CID 155919575
(3R,4S)-1-[2-(4-fluorophenyl)acetyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 162630367
1-(6-hydroxy-1,4-oxazepan-4-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
CID 70707776
1-[(1S,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
CID 157020005
8a-ethyl-7-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146039717
(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 135093855
2-[4-(5-methyltetrazol-1-yl)phenyl]-1-[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 169418719
1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
CID 46968284
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 171707759
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 165427577
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid
CID 156583918

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid (CID 155918605) is (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid is Cc1nnnn1-c1ccc(CC(=O)N2CC[C@H](O)[C@](CC3CC3)(C(=O)O)C2)cc1.
What is the InChIKey of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is UHNFLOHQRDQFPK-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-13-21-22-23-25(13)16-6-4-14(5-7-16)10-18(27)24-9-8-17(26)20(12-24,19(28)29)11-15-2-3-15/h4-7,15,17,26H,2-3,8-12H2,1H3,(H,28,29)/t17-,20+/m0/s1.
What are the key properties of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid?
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155918605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).