1-[(3S)-1-hydroxypentan-3-yl]-3-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea

C15H29N3O2 — CID 95948565

IUPAC1-[(3S)-1-hydroxypentan-3-yl]-3-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCC[C@@H](CCO)NC(=O)NC1C[C@H]2CCC[C@@H](C1)N2C
InChIInChI=1S/C15H29N3O2/c1-3-11(7-8-19)16-15(20)17-12-9-13-5-4-6-14(10-12)18(13)2/h11-14,19H,3-10H2,1-2H3,(H2,16,17,20)/t11-,12?,13-,14+/m0/s1
InChIKeyZJHXLEBTANLETP-FUDCBSFHSA-N
MW283.42 g/mol
LogP1.46
Rot. Bonds5

About 1-[(3S)-1-hydroxypentan-3-yl]-3-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea

1-[(3S)-1-hydroxypentan-3-yl]-3-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 95948565) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-[(3S)-1-hydroxypentan-3-yl]-3-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-[(3S)-1-hydroxypentan-3-yl]-3-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID95948565
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Name1-[(3S)-1-hydroxypentan-3-yl]-3-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCC[C@@H](CCO)NC(=O)NC1C[C@H]2CCC[C@@H](C1)N2C
InChIInChI=1S/C15H29N3O2/c1-3-11(7-8-19)16-15(20)17-12-9-13-5-4-6-14(10-12)18(13)2/h11-14,19H,3-10H2,1-2H3,(H2,16,17,20)/t11-,12?,13-,14+/m0/s1
InChIKeyZJHXLEBTANLETP-FUDCBSFHSA-N
XLogP1.46
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 49757603
2-(2-hydroxyethyl)-N-methylpiperidine-1-carboxamide
CID 17781539
2-(2-hydroxyethyl)-N-octadecylpiperidine-1-carboxamide
CID 18789416
N-[3-(dimethylamino)propyl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 18789454
4-hydroxy-N-(1-propan-2-ylpiperidin-4-yl)piperidine-1-carboxamide
CID 124199512
3-Hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 126489670
4-hydroxy-N-(1-methylpiperidin-4-yl)piperidine-1-carboxamide
CID 126759819
N-cyclohexyl[2-(2-hydroxyethyl)piperidyl]carboxamide
CID 4427081
2-(2-hydroxyethyl)-N-propylpiperidine-1-carboxamide
CID 19261473
(2R)-N-cyclohexyl-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 40607803
(2S)-N-cyclohexyl-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 40607805
(6S)-1-decyl-6-(hydroxymethyl)-1,3-diazinan-2-one
CID 46197906

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-hydroxypentan-3-yl]-3-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-[(3S)-1-hydroxypentan-3-yl]-3-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 95948565) is 1-[(3S)-1-hydroxypentan-3-yl]-3-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-[(3S)-1-hydroxypentan-3-yl]-3-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-[(3S)-1-hydroxypentan-3-yl]-3-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea is CC[C@@H](CCO)NC(=O)NC1C[C@H]2CCC[C@@H](C1)N2C.
What is the InChIKey of 1-[(3S)-1-hydroxypentan-3-yl]-3-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is ZJHXLEBTANLETP-FUDCBSFHSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-3-11(7-8-19)16-15(20)17-12-9-13-5-4-6-14(10-12)18(13)2/h11-14,19H,3-10H2,1-2H3,(H2,16,17,20)/t11-,12?,13-,14+/m0/s1.
What are the key properties of 1-[(3S)-1-hydroxypentan-3-yl]-3-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-[(3S)-1-hydroxypentan-3-yl]-3-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 283.42 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-hydroxypentan-3-yl]-3-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 95948565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).