tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate

C17H27N3O2 — CID 107237024

IUPACtert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC1CCN(CCc2ccccc2)C1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)19-18-15-10-12-20(13-15)11-9-14-7-5-4-6-8-14/h4-8,15,18H,9-13H2,1-3H3,(H,19,21)
InChIKeyPMSSFSNRCTYAPU-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.33
Rot. Bonds5

About tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate

tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate (PubChem CID 107237024) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate
PubChem CID107237024
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC1CCN(CCc2ccccc2)C1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)19-18-15-10-12-20(13-15)11-9-14-7-5-4-6-8-14/h4-8,15,18H,9-13H2,1-3H3,(H,19,21)
InChIKeyPMSSFSNRCTYAPU-UHFFFAOYSA-N
XLogP2.33
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate
CID 53324839
tert-butyl N-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]carbamate
CID 53328337
tert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 75451802
tert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 124856910
N-methyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]acetamide
CID 61212881
tert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
CID 56524857
tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate
CID 90708252
benzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid
CID 135311122
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
CID 146599653

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate (CID 107237024) is tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate is CC(C)(C)OC(=O)NNC1CCN(CCc2ccccc2)C1.
What is the InChIKey of tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate?
The InChIKey is PMSSFSNRCTYAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)19-18-15-10-12-20(13-15)11-9-14-7-5-4-6-8-14/h4-8,15,18H,9-13H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate?
tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate has a molecular weight of 305.42 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate is sourced from PubChem (CID 107237024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).