[4-hydroxy-4-[(3R)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-3-yl]butyl]carbamic acid

C15H27N3O5 — CID 68990515

IUPAC[4-hydroxy-4-[(3R)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-3-yl]butyl]carbamic acid
SMILESO=C(O)NCCCC(O)[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H](O)CN2)C1
InChIInChI=1S/C15H27N3O5/c19-11-7-12(17-8-11)14(21)18-6-2-3-10(9-18)13(20)4-1-5-16-15(22)23/h10-13,16-17,19-20H,1-9H2,(H,22,23)/t10-,11-,12+,13?/m1/s1
InChIKeySGXPJEGCEOWKQC-FKJOKYEKSA-N
MW329.40 g/mol
LogP-0.64
Rot. Bonds6

About [4-hydroxy-4-[(3R)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-3-yl]butyl]carbamic acid

[4-hydroxy-4-[(3R)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-3-yl]butyl]carbamic acid (PubChem CID 68990515) has the molecular formula C15H27N3O5 and a molecular weight of 329.40 g/mol. Its IUPAC name is [4-hydroxy-4-[(3R)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-3-yl]butyl]carbamic acid.

Molecular Properties

Compound Name[4-hydroxy-4-[(3R)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-3-yl]butyl]carbamic acid
PubChem CID68990515
Molecular FormulaC15H27N3O5
Molecular Weight329.40 g/mol
Exact Mass329.20
IUPAC Name[4-hydroxy-4-[(3R)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-3-yl]butyl]carbamic acid
SMILESO=C(O)NCCCC(O)[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H](O)CN2)C1
InChIInChI=1S/C15H27N3O5/c19-11-7-12(17-8-11)14(21)18-6-2-3-10(9-18)13(20)4-1-5-16-15(22)23/h10-13,16-17,19-20H,1-9H2,(H,22,23)/t10-,11-,12+,13?/m1/s1
InChIKeySGXPJEGCEOWKQC-FKJOKYEKSA-N
XLogP-0.64
TPSA122.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S)-4-hydroxypyrrolidin-2-yl]-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 93375850
1-(4-hydroxypyrrolidine-2-carbonyl)-N-propylpiperidine-3-carboxamide
CID 119763378
N-[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-3-yl]acetamide
CID 54872034
ethyl N-[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-3-yl]carbamate
CID 60962909
azepan-1-yl-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 28943560
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119881530
[(2R,4R)-4-hydroxypyrrolidin-2-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 130877437
(4-hydroxypyrrolidin-2-yl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride
CID 119877822
(4-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 91603121
N-(2-cyclohexyl-2-hydroxyethyl)-4-hydroxypyrrolidine-2-carboxamide
CID 122145254
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 114797528
2-[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-4-yl]acetic acid
CID 79615736

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[(3R)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-3-yl]butyl]carbamic acid?
The IUPAC name of [4-hydroxy-4-[(3R)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-3-yl]butyl]carbamic acid (CID 68990515) is [4-hydroxy-4-[(3R)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-3-yl]butyl]carbamic acid.
What is the SMILES notation for [4-hydroxy-4-[(3R)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-3-yl]butyl]carbamic acid?
The canonical SMILES for [4-hydroxy-4-[(3R)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-3-yl]butyl]carbamic acid is O=C(O)NCCCC(O)[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H](O)CN2)C1.
What is the InChIKey of [4-hydroxy-4-[(3R)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-3-yl]butyl]carbamic acid?
The InChIKey is SGXPJEGCEOWKQC-FKJOKYEKSA-N. The full InChI is InChI=1S/C15H27N3O5/c19-11-7-12(17-8-11)14(21)18-6-2-3-10(9-18)13(20)4-1-5-16-15(22)23/h10-13,16-17,19-20H,1-9H2,(H,22,23)/t10-,11-,12+,13?/m1/s1.
What are the key properties of [4-hydroxy-4-[(3R)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-3-yl]butyl]carbamic acid?
[4-hydroxy-4-[(3R)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-3-yl]butyl]carbamic acid has a molecular weight of 329.40 g/mol, XLogP of -0.64, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[(3R)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-3-yl]butyl]carbamic acid is sourced from PubChem (CID 68990515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).