tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate

C21H31N3O5 — CID 55966992

IUPACtert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)CCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H31N3O5/c1-21(2,3)29-20(27)22-13-5-8-18(25)24-14-6-7-17(24)19(26)23-15-9-11-16(28-4)12-10-15/h9-12,17H,5-8,13-14H2,1-4H3,(H,22,27)(H,23,26)
InChIKeyYIVGSIZQUQADIF-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.93
Rot. Bonds7

About tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate

tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate (PubChem CID 55966992) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate
PubChem CID55966992
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Nametert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)CCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H31N3O5/c1-21(2,3)29-20(27)22-13-5-8-18(25)24-14-6-7-17(24)19(26)23-15-9-11-16(28-4)12-10-15/h9-12,17H,5-8,13-14H2,1-4H3,(H,22,27)(H,23,26)
InChIKeyYIVGSIZQUQADIF-UHFFFAOYSA-N
XLogP2.93
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55965832
tert-butyl N-[2-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 71407704
(2S)-N-(4-methoxyphenyl)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carboxamide
CID 94820189
(2R)-N-(4-methoxyphenyl)-1-[3-(2-methylpropoxy)propanoyl]pyrrolidine-2-carboxamide
CID 39475072
tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 92508284
1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55796058
tert-butyl N-[4-(2-methylpyrrolidin-1-yl)-4-oxobutyl]carbamate
CID 67102250
(2R)-2-N-(4-acetamidophenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468944
N-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
CID 55965959
tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate
CID 51257063

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate (CID 55966992) is tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate is COc1ccc(NC(=O)C2CCCN2C(=O)CCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate?
The InChIKey is YIVGSIZQUQADIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-21(2,3)29-20(27)22-13-5-8-18(25)24-14-6-7-17(24)19(26)23-15-9-11-16(28-4)12-10-15/h9-12,17H,5-8,13-14H2,1-4H3,(H,22,27)(H,23,26).
What are the key properties of tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate?
tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate has a molecular weight of 405.50 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 55966992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).