(1S,5R)-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide

C19H28N4O2 — CID 68873576

IUPAC(1S,5R)-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESNc1ccc(N2CCC[C@H](NC(=O)N3[C@@H]4CC[C@H]3CC(O)C4)C2)cc1
InChIInChI=1S/C19H28N4O2/c20-13-3-5-15(6-4-13)22-9-1-2-14(12-22)21-19(25)23-16-7-8-17(23)11-18(24)10-16/h3-6,14,16-18,24H,1-2,7-12,20H2,(H,21,25)/t14-,16-,17+,18?/m0/s1
InChIKeyKSQSFNCEDWAQDJ-QTXGHNMQSA-N
MW344.46 g/mol
LogP1.93
Rot. Bonds2

About (1S,5R)-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide

(1S,5R)-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 68873576) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (1S,5R)-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID68873576
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(1S,5R)-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESNc1ccc(N2CCC[C@H](NC(=O)N3[C@@H]4CC[C@H]3CC(O)C4)C2)cc1
InChIInChI=1S/C19H28N4O2/c20-13-3-5-15(6-4-13)22-9-1-2-14(12-22)21-19(25)23-16-7-8-17(23)11-18(24)10-16/h3-6,14,16-18,24H,1-2,7-12,20H2,(H,21,25)/t14-,16-,17+,18?/m0/s1
InChIKeyKSQSFNCEDWAQDJ-QTXGHNMQSA-N
XLogP1.93
TPSA81.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-[(3S)-1-(4-phenylphenyl)piperidin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 58656314
4-(4-aminophenyl)-N-cyclobutylpiperazine-1-carboxamide
CID 116653618
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634
(1-phenylpiperidin-3-yl)urea
CID 121416777
[(3R)-1-phenylpiperidin-3-yl]carbamic acid
CID 89499357
3-hydroxy-N-[(3S)-piperidin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 68876252
(4-aminophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone;hydrochloride
CID 119706378
N-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 58656156
N-[(3S)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 95155812
1-(4-aminophenyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 82044943
(2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide
CID 125138833
3-(hydroxymethyl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-1-carboxamide
CID 111444148

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1S,5R)-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 68873576) is (1S,5R)-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1S,5R)-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1S,5R)-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is Nc1ccc(N2CCC[C@H](NC(=O)N3[C@@H]4CC[C@H]3CC(O)C4)C2)cc1.
What is the InChIKey of (1S,5R)-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is KSQSFNCEDWAQDJ-QTXGHNMQSA-N. The full InChI is InChI=1S/C19H28N4O2/c20-13-3-5-15(6-4-13)22-9-1-2-14(12-22)21-19(25)23-16-7-8-17(23)11-18(24)10-16/h3-6,14,16-18,24H,1-2,7-12,20H2,(H,21,25)/t14-,16-,17+,18?/m0/s1.
What are the key properties of (1S,5R)-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1S,5R)-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 1.93, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 68873576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).