(1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide

C20H29N3O2 — CID 129429562

IUPAC(1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESC[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)N1[C@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C20H29N3O2/c1-14-11-22(12-15-5-3-2-4-6-15)13-19(14)21-20(25)23-16-7-8-17(23)10-18(24)9-16/h2-6,14,16-19,24H,7-13H2,1H3,(H,21,25)/t14-,16-,17-,19+/m0/s1
InChIKeyUORWQSXSSKTUQY-PCODUJHASA-N
MW343.47 g/mol
LogP2.20
Rot. Bonds3

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

(1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 129429562) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID129429562
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESC[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)N1[C@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C20H29N3O2/c1-14-11-22(12-15-5-3-2-4-6-15)13-19(14)21-20(25)23-16-7-8-17(23)10-18(24)9-16/h2-6,14,16-19,24H,7-13H2,1H3,(H,21,25)/t14-,16-,17-,19+/m0/s1
InChIKeyUORWQSXSSKTUQY-PCODUJHASA-N
XLogP2.20
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 129446372
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868
N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]cyclopent-3-ene-1-carboxamide
CID 129429508
N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]cyclopent-3-ene-1-carboxamide
CID 129429507
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea
CID 124738956
N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide
CID 124829531
4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122010099
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 99108818
cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066110
3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea
CID 98889493
N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 130395242

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 129429562) is (1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is C[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)N1[C@H]2CC[C@H]1CC(O)C2.
What is the InChIKey of (1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is UORWQSXSSKTUQY-PCODUJHASA-N. The full InChI is InChI=1S/C20H29N3O2/c1-14-11-22(12-15-5-3-2-4-6-15)13-19(14)21-20(25)23-16-7-8-17(23)10-18(24)9-16/h2-6,14,16-19,24H,7-13H2,1H3,(H,21,25)/t14-,16-,17-,19+/m0/s1.
What are the key properties of (1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 129429562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).