tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate

C18H24BrN3O4 — CID 71138687

IUPACtert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C18H24BrN3O4/c1-18(2,3)26-17(25)22-10-4-5-14(22)15(23)21-16(24)20-11-12-6-8-13(19)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3,(H2,20,21,23,24)/t14-/m0/s1
InChIKeyDIMSFHATFVRCQR-AWEZNQCLSA-N
MW426.31 g/mol
LogP3.17
Rot. Bonds3

About tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 71138687) has the molecular formula C18H24BrN3O4 and a molecular weight of 426.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID71138687
Molecular FormulaC18H24BrN3O4
Molecular Weight426.31 g/mol
Exact Mass425.10
IUPAC Nametert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C18H24BrN3O4/c1-18(2,3)26-17(25)22-10-4-5-14(22)15(23)21-16(24)20-11-12-6-8-13(19)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3,(H2,20,21,23,24)/t14-/m0/s1
InChIKeyDIMSFHATFVRCQR-AWEZNQCLSA-N
XLogP3.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 123734183
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
tert-butyl (2R)-2-[(4-methoxycarbonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 98990393
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
tert-butyl 2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 66620592
tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate
CID 151316038
tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 142744150
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 172641100
tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173131
tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769436

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate (CID 71138687) is tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC(=O)NCc1ccc(Br)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DIMSFHATFVRCQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24BrN3O4/c1-18(2,3)26-17(25)22-10-4-5-14(22)15(23)21-16(24)20-11-12-6-8-13(19)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3,(H2,20,21,23,24)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 426.31 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71138687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).