tert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate

C18H27ClN2O2 — CID 83981438

IUPACtert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate
SMILESCC(CC1CCN(c2ccc(Cl)cc2)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27ClN2O2/c1-13(20-17(22)23-18(2,3)4)11-14-9-10-21(12-14)16-7-5-15(19)6-8-16/h5-8,13-14H,9-12H2,1-4H3,(H,20,22)
InChIKeyFFZVJBQTALLHIY-UHFFFAOYSA-N
MW338.88 g/mol
LogP4.47
Rot. Bonds4

About tert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate

tert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate (PubChem CID 83981438) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate
PubChem CID83981438
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Nametert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate
SMILESCC(CC1CCN(c2ccc(Cl)cc2)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27ClN2O2/c1-13(20-17(22)23-18(2,3)4)11-14-9-10-21(12-14)16-7-5-15(19)6-8-16/h5-8,13-14H,9-12H2,1-4H3,(H,20,22)
InChIKeyFFZVJBQTALLHIY-UHFFFAOYSA-N
XLogP4.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate
CID 83981420
tert-butyl N-[1-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]propan-2-yl]carbamate
CID 83980849
3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanamide
CID 83981421
tert-butyl N-[1-[1-(2-methylpropyl)pyrrolidin-3-yl]propan-2-yl]carbamate
CID 83981096
tert-butyl N-[1-(1-methylpiperidin-3-yl)propan-2-yl]carbamate
CID 83983009
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 47445976
(2S)-4-(4-chlorophenyl)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59441355
tert-butyl N-[1-(1-propylpiperidin-3-yl)propan-2-yl]carbamate
CID 83982889
3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropan-1-amine
CID 83981422
tert-butyl N-[(2S)-5-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]-5-oxopentan-2-yl]carbamate
CID 100654368
N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 94799317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate (CID 83981438) is tert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate is CC(CC1CCN(c2ccc(Cl)cc2)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate?
The InChIKey is FFZVJBQTALLHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-13(20-17(22)23-18(2,3)4)11-14-9-10-21(12-14)16-7-5-15(19)6-8-16/h5-8,13-14H,9-12H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate?
tert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate has a molecular weight of 338.88 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate is sourced from PubChem (CID 83981438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).