tert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate

C18H27ClN4O3 — CID 150993777

IUPACtert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)Nc1ccc(Cl)c(CN)c1N
InChIInChI=1S/C18H27ClN4O3/c1-17(2,3)26-16(25)23-9-5-8-18(23,4)15(24)22-13-7-6-12(19)11(10-20)14(13)21/h6-7H,5,8-10,20-21H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyLSQUIECJBAGJLP-SFHVURJKSA-N
MW382.89 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 150993777) has the molecular formula C18H27ClN4O3 and a molecular weight of 382.89 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID150993777
Molecular FormulaC18H27ClN4O3
Molecular Weight382.89 g/mol
Exact Mass382.18
IUPAC Nametert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)Nc1ccc(Cl)c(CN)c1N
InChIInChI=1S/C18H27ClN4O3/c1-17(2,3)26-16(25)23-9-5-8-18(23,4)15(24)22-13-7-6-12(19)11(10-20)14(13)21/h6-7H,5,8-10,20-21H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyLSQUIECJBAGJLP-SFHVURJKSA-N
XLogP3.11
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.11
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 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 118142608
tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 123872948
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 25194663
2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 42614787
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 27281688
tert-butyl (2R)-2-(2-amino-3-formylbenzoyl)-2-methylpyrrolidine-1-carboxylate
CID 151355261
tert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 129277246
tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate
CID 177311829
tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate
CID 155007259
tert-butyl (2S)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 97090553
tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate
CID 100623657

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate (CID 150993777) is tert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)Nc1ccc(Cl)c(CN)c1N.
What is the InChIKey of tert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is LSQUIECJBAGJLP-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27ClN4O3/c1-17(2,3)26-16(25)23-9-5-8-18(23,4)15(24)22-13-7-6-12(19)11(10-20)14(13)21/h6-7H,5,8-10,20-21H2,1-4H3,(H,22,24)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 382.89 g/mol, XLogP of 3.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 150993777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).