tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate

C23H27N3O4 — CID 55532756

IUPACtert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C23H27N3O4/c1-23(2,3)30-22(29)25-19-8-6-7-17(15-19)20(27)24-18-11-9-16(10-12-18)21(28)26-13-4-5-14-26/h6-12,15H,4-5,13-14H2,1-3H3,(H,24,27)(H,25,29)
InChIKeyKBEFDLCRKCWUGE-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate

tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate (PubChem CID 55532756) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
PubChem CID55532756
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Nametert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C23H27N3O4/c1-23(2,3)30-22(29)25-19-8-6-7-17(15-19)20(27)24-18-11-9-16(10-12-18)21(28)26-13-4-5-14-26/h6-12,15H,4-5,13-14H2,1-3H3,(H,24,27)(H,25,29)
InChIKeyKBEFDLCRKCWUGE-UHFFFAOYSA-N
XLogP4.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
tert-butyl N-[3-(piperidin-1-ylcarbamoyl)phenyl]carbamate
CID 9272226
tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate
CID 60559054
methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate
CID 109049175
N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide
CID 17198989
tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate
CID 166833071
tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate
CID 60552319
3-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17172890
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
tert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate
CID 122133359

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate (CID 55532756) is tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1.
What is the InChIKey of tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate?
The InChIKey is KBEFDLCRKCWUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-23(2,3)30-22(29)25-19-8-6-7-17(15-19)20(27)24-18-11-9-16(10-12-18)21(28)26-13-4-5-14-26/h6-12,15H,4-5,13-14H2,1-3H3,(H,24,27)(H,25,29).
What are the key properties of tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate has a molecular weight of 409.49 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 55532756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).