tert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate

C16H24BrN3O3 — CID 139446032

IUPACtert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(CO)N(c2cc(Br)ccc2N)C1
InChIInChI=1S/C16H24BrN3O3/c1-16(2,3)23-15(22)19-11-7-12(9-21)20(8-11)14-6-10(17)4-5-13(14)18/h4-6,11-12,21H,7-9,18H2,1-3H3,(H,19,22)
InChIKeyMCNINJMPMGISBR-UHFFFAOYSA-N
MW386.29 g/mol
LogP2.50
Rot. Bonds3

About tert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate (PubChem CID 139446032) has the molecular formula C16H24BrN3O3 and a molecular weight of 386.29 g/mol. Its IUPAC name is tert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate
PubChem CID139446032
Molecular FormulaC16H24BrN3O3
Molecular Weight386.29 g/mol
Exact Mass385.10
IUPAC Nametert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(CO)N(c2cc(Br)ccc2N)C1
InChIInChI=1S/C16H24BrN3O3/c1-16(2,3)23-15(22)19-11-7-12(9-21)20(8-11)14-6-10(17)4-5-13(14)18/h4-6,11-12,21H,7-9,18H2,1-3H3,(H,19,22)
InChIKeyMCNINJMPMGISBR-UHFFFAOYSA-N
XLogP2.50
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-4-(2-amino-5-bromophenyl)-3-methylpiperazine-1-carboxylate
CID 169452549
tert-butyl 4-(2-amino-5-bromophenyl)-3-methylpiperazine-1-carboxylate
CID 169452547
tert-butyl N-[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-4-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate
CID 139446145
tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129047575
tert-butyl N-[5-[(5-amino-2-bromo-4-pyridinyl)amino]-1-methylpiperidin-3-yl]carbamate
CID 168886020
tert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate
CID 174883539
tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 90892616
tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate
CID 170453843
tert-butyl N-[3-[(4-bromophenyl)methyl]cyclobutyl]carbamate
CID 167738140
tert-butyl N-(1-benzyl-6-bromo-3,4-dihydro-2H-quinolin-3-yl)carbamate
CID 59297053
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 70963376
tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate
CID 154997780

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate (CID 139446032) is tert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(CO)N(c2cc(Br)ccc2N)C1.
What is the InChIKey of tert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is MCNINJMPMGISBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O3/c1-16(2,3)23-15(22)19-11-7-12(9-21)20(8-11)14-6-10(17)4-5-13(14)18/h4-6,11-12,21H,7-9,18H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 386.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 139446032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).