tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate

C18H26N2O2 — CID 130199105

IUPACtert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1CNC1)C1C[C@H]1c1ccccc1
InChIInChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20(12-13-10-19-11-13)16-9-15(16)14-7-5-4-6-8-14/h4-8,13,15-16,19H,9-12H2,1-3H3/t15-,16?/m0/s1
InChIKeyCTGWEPHYCHVFAS-VYRBHSGPSA-N
MW302.42 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate

tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate (PubChem CID 130199105) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate
PubChem CID130199105
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1CNC1)C1C[C@H]1c1ccccc1
InChIInChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20(12-13-10-19-11-13)16-9-15(16)14-7-5-4-6-8-14/h4-8,13,15-16,19H,9-12H2,1-3H3/t15-,16?/m0/s1
InChIKeyCTGWEPHYCHVFAS-VYRBHSGPSA-N
XLogP3.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid
CID 118304869
tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486468
N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid
CID 131743401
tert-butyl N-[[1-(diethylaminomethyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 155265703
methyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate
CID 129098198
4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid
CID 175208090
tert-butyl N-[(2R)-2-phenylcyclopropyl]-N-piperidin-4-ylcarbamate
CID 166765265
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]-N-[(E)-prop-1-enyl]carbamate
CID 134861468
3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid
CID 118304283
(2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid
CID 155633155
tert-butyl N-(1-aminopentan-3-yl)-N-[(1R)-2-phenylcyclopropyl]carbamate
CID 145307586
(3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid
CID 155633143

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate (CID 130199105) is tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate is CC(C)(C)OC(=O)N(CC1CNC1)C1C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate?
The InChIKey is CTGWEPHYCHVFAS-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20(12-13-10-19-11-13)16-9-15(16)14-7-5-4-6-8-14/h4-8,13,15-16,19H,9-12H2,1-3H3/t15-,16?/m0/s1.
What are the key properties of tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate?
tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate has a molecular weight of 302.42 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate is sourced from PubChem (CID 130199105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).