1-tert-butyl-3-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea

C13H23N3O2 — CID 95051744

IUPAC1-tert-butyl-3-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea
SMILESCC(C)(C)NC(=O)N[C@H]1CCN(C(=O)C2CC2)C1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)15-12(18)14-10-6-7-16(8-10)11(17)9-4-5-9/h9-10H,4-8H2,1-3H3,(H2,14,15,18)/t10-/m0/s1
InChIKeyWZFXUMVXRUSUOU-JTQLQIEISA-N
MW253.35 g/mol
LogP1.10
Rot. Bonds2

About 1-tert-butyl-3-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea

1-tert-butyl-3-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea (PubChem CID 95051744) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea
PubChem CID95051744
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name1-tert-butyl-3-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea
SMILESCC(C)(C)NC(=O)N[C@H]1CCN(C(=O)C2CC2)C1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)15-12(18)14-10-6-7-16(8-10)11(17)9-4-5-9/h9-10H,4-8H2,1-3H3,(H2,14,15,18)/t10-/m0/s1
InChIKeyWZFXUMVXRUSUOU-JTQLQIEISA-N
XLogP1.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-3-[(3S)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]urea
CID 95051746
1-tert-butyl-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]urea
CID 110819716
N-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]propanamide
CID 110871450
1-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-3-propan-2-ylurea
CID 95051729
tert-butyl N-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]carbamate
CID 75994018
N-tert-butyl-4-(cyclopropanecarbonylamino)piperidine-1-carboxamide
CID 110822420
N-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]cyclopentanecarboxamide
CID 95051673
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 129278997
1-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea
CID 110874683
N-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]cyclopentanecarboxamide
CID 53016389
N-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 95051787
N-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]morpholine-4-carboxamide
CID 110871493

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-tert-butyl-3-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea (CID 95051744) is 1-tert-butyl-3-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea is CC(C)(C)NC(=O)N[C@H]1CCN(C(=O)C2CC2)C1.
What is the InChIKey of 1-tert-butyl-3-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea?
The InChIKey is WZFXUMVXRUSUOU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23N3O2/c1-13(2,3)15-12(18)14-10-6-7-16(8-10)11(17)9-4-5-9/h9-10H,4-8H2,1-3H3,(H2,14,15,18)/t10-/m0/s1.
What are the key properties of 1-tert-butyl-3-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea?
1-tert-butyl-3-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea has a molecular weight of 253.35 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 95051744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).