1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea

C18H27N3O2 — CID 124738956

IUPAC1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea
SMILESC[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)NC1CCOCC1
InChIInChI=1S/C18H27N3O2/c1-14-11-21(12-15-5-3-2-4-6-15)13-17(14)20-18(22)19-16-7-9-23-10-8-16/h2-6,14,16-17H,7-13H2,1H3,(H2,19,20,22)/t14-,17+/m0/s1
InChIKeyRWRIVGVRJZMVFJ-WMLDXEAASA-N
MW317.43 g/mol
LogP1.99
Rot. Bonds4

About 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea

1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea (PubChem CID 124738956) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea
PubChem CID124738956
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea
SMILESC[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)NC1CCOCC1
InChIInChI=1S/C18H27N3O2/c1-14-11-21(12-15-5-3-2-4-6-15)13-17(14)20-18(22)19-16-7-9-23-10-8-16/h2-6,14,16-17H,7-13H2,1H3,(H2,19,20,22)/t14-,17+/m0/s1
InChIKeyRWRIVGVRJZMVFJ-WMLDXEAASA-N
XLogP1.99
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide
CID 124829531
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 129446372
N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 99108818
4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122010099
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-benzyl-N-cyclopropyl-4-methylpyrrolidine-3-carboxamide
CID 23062043
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 124829423
(2S)-N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-4-methylmorpholine-2-carboxamide
CID 124732140
(1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 129429562
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea (CID 124738956) is 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea is C[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)NC1CCOCC1.
What is the InChIKey of 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea?
The InChIKey is RWRIVGVRJZMVFJ-WMLDXEAASA-N. The full InChI is InChI=1S/C18H27N3O2/c1-14-11-21(12-15-5-3-2-4-6-15)13-17(14)20-18(22)19-16-7-9-23-10-8-16/h2-6,14,16-17H,7-13H2,1H3,(H2,19,20,22)/t14-,17+/m0/s1.
What are the key properties of 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea?
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea has a molecular weight of 317.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 124738956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).