tert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate

C13H20N2O2S — CID 107237123

IUPACtert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(c1cccs1)C1CC1
InChIInChI=1S/C13H20N2O2S/c1-13(2,3)17-12(16)15-14-11(9-6-7-9)10-5-4-8-18-10/h4-5,8-9,11,14H,6-7H2,1-3H3,(H,15,16)
InChIKeySUJRWQHALXXXIU-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.23
Rot. Bonds4

About tert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate

tert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate (PubChem CID 107237123) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is tert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate
PubChem CID107237123
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Nametert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(c1cccs1)C1CC1
InChIInChI=1S/C13H20N2O2S/c1-13(2,3)17-12(16)15-14-11(9-6-7-9)10-5-4-8-18-10/h4-5,8-9,11,14H,6-7H2,1-3H3,(H,15,16)
InChIKeySUJRWQHALXXXIU-UHFFFAOYSA-N
XLogP3.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.23
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

tert-butyl N-[3-[[cyclopropyl(thiophen-2-yl)methyl]amino]propyl]carbamate
CID 103910636
tert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate
CID 107247756
tert-butyl N-[[(4-tert-butylphenyl)-cyclopropylmethyl]amino]carbamate
CID 134538959
tert-butyl N-[[cyclopropyl-(4-fluorophenyl)methyl]amino]carbamate
CID 107237014
tert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate
CID 107236987
tert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate
CID 124679381
tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
methyl 2-[[cyclopropyl(thiophen-2-yl)methyl]amino]acetate
CID 60714004
N-tert-butyl-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]acetamide
CID 113220254
tert-butyl N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]carbamate
CID 12071428
tert-butyl N-[3-(1-thiophen-2-ylethylamino)cyclohexyl]carbamate
CID 103720059
2-amino-N-[cyclopropyl(thiophen-2-yl)methyl]propanamide;hydrochloride
CID 119276253

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate (CID 107237123) is tert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate is CC(C)(C)OC(=O)NNC(c1cccs1)C1CC1.
What is the InChIKey of tert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate?
The InChIKey is SUJRWQHALXXXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13(2,3)17-12(16)15-14-11(9-6-7-9)10-5-4-8-18-10/h4-5,8-9,11,14H,6-7H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate?
tert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate has a molecular weight of 268.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate is sourced from PubChem (CID 107237123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).