2-chloroethyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate

C21H28ClN3O4 — CID 108564820

IUPAC2-chloroethyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate
SMILESCC(c1ccccc1)N1CC(C(=O)N2CCC(NC(=O)OCCCl)CC2)CC1=O
InChIInChI=1S/C21H28ClN3O4/c1-15(16-5-3-2-4-6-16)25-14-17(13-19(25)26)20(27)24-10-7-18(8-11-24)23-21(28)29-12-9-22/h2-6,15,17-18H,7-14H2,1H3,(H,23,28)
InChIKeyPEWNBLOBXGLADL-UHFFFAOYSA-N
MW421.93 g/mol
LogP2.55
Rot. Bonds6

About 2-chloroethyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate

2-chloroethyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate (PubChem CID 108564820) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is 2-chloroethyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate
PubChem CID108564820
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Name2-chloroethyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate
SMILESCC(c1ccccc1)N1CC(C(=O)N2CCC(NC(=O)OCCCl)CC2)CC1=O
InChIInChI=1S/C21H28ClN3O4/c1-15(16-5-3-2-4-6-16)25-14-17(13-19(25)26)20(27)24-10-7-18(8-11-24)23-21(28)29-12-9-22/h2-6,15,17-18H,7-14H2,1H3,(H,23,28)
InChIKeyPEWNBLOBXGLADL-UHFFFAOYSA-N
XLogP2.55
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate
CID 108564816
2,2-dichloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetamide
CID 108564813
4-chloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]butanamide
CID 108564809
4-[4-(methylamino)piperidine-1-carbonyl]-1-(1-phenylethyl)pyrrolidin-2-one;hydrochloride
CID 119559645
2,2,2-trifluoro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetamide
CID 108548701
2-cyano-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetamide
CID 108548359
3-hydroxy-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
CID 108558288
(4R)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 9113482
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 119538330
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one
CID 119634812
(4R)-1-[(1R)-1-phenylethyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7031821
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-1-(1-phenylethyl)pyrrolidin-2-one;hydrochloride
CID 119592627

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate?
The IUPAC name of 2-chloroethyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate (CID 108564820) is 2-chloroethyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate?
The canonical SMILES for 2-chloroethyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate is CC(c1ccccc1)N1CC(C(=O)N2CCC(NC(=O)OCCCl)CC2)CC1=O.
What is the InChIKey of 2-chloroethyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate?
The InChIKey is PEWNBLOBXGLADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4/c1-15(16-5-3-2-4-6-16)25-14-17(13-19(25)26)20(27)24-10-7-18(8-11-24)23-21(28)29-12-9-22/h2-6,15,17-18H,7-14H2,1H3,(H,23,28).
What are the key properties of 2-chloroethyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate?
2-chloroethyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate has a molecular weight of 421.93 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 108564820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).