tert-butyl N-[1-(3-bromo-5-chloro-2-formylphenyl)-3-(methoxymethyl)pyrrolidin-3-yl]carbamate

C18H24BrClN2O4 — CID 156707269

IUPACtert-butyl N-[1-(3-bromo-5-chloro-2-formylphenyl)-3-(methoxymethyl)pyrrolidin-3-yl]carbamate
SMILESCOCC1(NC(=O)OC(C)(C)C)CCN(c2cc(Cl)cc(Br)c2C=O)C1
InChIInChI=1S/C18H24BrClN2O4/c1-17(2,3)26-16(24)21-18(11-25-4)5-6-22(10-18)15-8-12(20)7-14(19)13(15)9-23/h7-9H,5-6,10-11H2,1-4H3,(H,21,24)
InChIKeyRCSYVNOKHNPQJY-UHFFFAOYSA-N
MW447.76 g/mol
LogP4.03
Rot. Bonds5

About tert-butyl N-[1-(3-bromo-5-chloro-2-formylphenyl)-3-(methoxymethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(3-bromo-5-chloro-2-formylphenyl)-3-(methoxymethyl)pyrrolidin-3-yl]carbamate (PubChem CID 156707269) has the molecular formula C18H24BrClN2O4 and a molecular weight of 447.76 g/mol. Its IUPAC name is tert-butyl N-[1-(3-bromo-5-chloro-2-formylphenyl)-3-(methoxymethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-bromo-5-chloro-2-formylphenyl)-3-(methoxymethyl)pyrrolidin-3-yl]carbamate
PubChem CID156707269
Molecular FormulaC18H24BrClN2O4
Molecular Weight447.76 g/mol
Exact Mass446.06
IUPAC Nametert-butyl N-[1-(3-bromo-5-chloro-2-formylphenyl)-3-(methoxymethyl)pyrrolidin-3-yl]carbamate
SMILESCOCC1(NC(=O)OC(C)(C)C)CCN(c2cc(Cl)cc(Br)c2C=O)C1
InChIInChI=1S/C18H24BrClN2O4/c1-17(2,3)26-16(24)21-18(11-25-4)5-6-22(10-18)15-8-12(20)7-14(19)13(15)9-23/h7-9H,5-6,10-11H2,1-4H3,(H,21,24)
InChIKeyRCSYVNOKHNPQJY-UHFFFAOYSA-N
XLogP4.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.76
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate
CID 156506108
tert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate
CID 164606981
tert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate
CID 100668584
tert-butyl N-[1-[[(2,4-dichlorophenyl)methylamino]methyl]cyclobutyl]carbamate
CID 107243334
tert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate
CID 155906666
tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate
CID 86695697
methyl (2S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104078
3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
CID 154499539
methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate
CID 164729551
tert-butyl N-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclobutyl]carbamate
CID 104756818
tert-butyl N-[1-(3-bromo-4-fluorophenyl)cyclobutyl]carbamate
CID 129056408

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-bromo-5-chloro-2-formylphenyl)-3-(methoxymethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-bromo-5-chloro-2-formylphenyl)-3-(methoxymethyl)pyrrolidin-3-yl]carbamate (CID 156707269) is tert-butyl N-[1-(3-bromo-5-chloro-2-formylphenyl)-3-(methoxymethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-bromo-5-chloro-2-formylphenyl)-3-(methoxymethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-bromo-5-chloro-2-formylphenyl)-3-(methoxymethyl)pyrrolidin-3-yl]carbamate is COCC1(NC(=O)OC(C)(C)C)CCN(c2cc(Cl)cc(Br)c2C=O)C1.
What is the InChIKey of tert-butyl N-[1-(3-bromo-5-chloro-2-formylphenyl)-3-(methoxymethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is RCSYVNOKHNPQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrClN2O4/c1-17(2,3)26-16(24)21-18(11-25-4)5-6-22(10-18)15-8-12(20)7-14(19)13(15)9-23/h7-9H,5-6,10-11H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[1-(3-bromo-5-chloro-2-formylphenyl)-3-(methoxymethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(3-bromo-5-chloro-2-formylphenyl)-3-(methoxymethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 447.76 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-bromo-5-chloro-2-formylphenyl)-3-(methoxymethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 156707269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).