tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate

C23H28ClN3O3 — CID 166200909

IUPACtert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C23H28ClN3O3/c1-23(2,3)30-22(29)25-14-16-4-6-17(7-5-16)21(28)26-19-12-13-27(15-19)20-10-8-18(24)9-11-20/h4-11,19H,12-15H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyXNLLHASTKTUFNX-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.37
Rot. Bonds5

About tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 166200909) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate
PubChem CID166200909
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Nametert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C23H28ClN3O3/c1-23(2,3)30-22(29)25-14-16-4-6-17(7-5-16)21(28)26-19-12-13-27(15-19)20-10-8-18(24)9-11-20/h4-11,19H,12-15H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyXNLLHASTKTUFNX-UHFFFAOYSA-N
XLogP4.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 34178229
tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
CID 175619946
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[[4-(2-methylmorpholin-4-yl)phenyl]methyl]carbamate
CID 139523201
tert-butyl N-[[4-[2-(4-chlorophenyl)acetyl]phenyl]methyl]carbamate
CID 53407073
ethyl 1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-4-carboxylate
CID 121443369
methyl N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]carbamate
CID 110465113
tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
CID 91755325

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate (CID 166200909) is tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is XNLLHASTKTUFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-23(2,3)30-22(29)25-14-16-4-6-17(7-5-16)21(28)26-19-12-13-27(15-19)20-10-8-18(24)9-11-20/h4-11,19H,12-15H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 429.95 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 166200909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).