butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate

C17H25ClN2O2 — CID 164518744

IUPACbutyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate
SMILESCCCCOC(=O)NC(CN1CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN2O2/c1-2-3-12-22-17(21)19-16(13-20-10-4-5-11-20)14-6-8-15(18)9-7-14/h6-9,16H,2-5,10-13H2,1H3,(H,19,21)
InChIKeySIFIVTJZZZFAGT-UHFFFAOYSA-N
MW324.85 g/mol
LogP4.00
Rot. Bonds7

About butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate

butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate (PubChem CID 164518744) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate
PubChem CID164518744
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Namebutyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate
SMILESCCCCOC(=O)NC(CN1CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN2O2/c1-2-3-12-22-17(21)19-16(13-20-10-4-5-11-20)14-6-8-15(18)9-7-14/h6-9,16H,2-5,10-13H2,1H3,(H,19,21)
InChIKeySIFIVTJZZZFAGT-UHFFFAOYSA-N
XLogP4.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid
CID 22877110
octyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 54510038
butyl 2-methyl-3-pyrrolidin-1-ylpropanoate
CID 139756168
4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid
CID 66753844
4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
CID 91012324
4-[1-(butoxycarbonylamino)ethyl]benzoic acid
CID 151330603
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(4-propan-2-yloxyphenyl)ethyl]carbamate
CID 125497734
butyl N-[1-(4-hydroxyphenyl)ethyl]carbamate
CID 22382006
ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one
CID 59670883
1-(4-chlorophenyl)-N-(2-piperidin-1-ylethyl)butan-1-amine
CID 63454308
(4-butoxyphenyl)-(4-chlorophenyl)methanamine
CID 105076576

Frequently Asked Questions

What is the IUPAC name of butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate?
The IUPAC name of butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate (CID 164518744) is butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate.
What is the SMILES notation for butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate?
The canonical SMILES for butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate is CCCCOC(=O)NC(CN1CCCC1)c1ccc(Cl)cc1.
What is the InChIKey of butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate?
The InChIKey is SIFIVTJZZZFAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-2-3-12-22-17(21)19-16(13-20-10-4-5-11-20)14-6-8-15(18)9-7-14/h6-9,16H,2-5,10-13H2,1H3,(H,19,21).
What are the key properties of butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate?
butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate has a molecular weight of 324.85 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate is sourced from PubChem (CID 164518744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).