tert-butyl N-[2-cyclopropyl-2-[(1-oxothian-4-yl)amino]ethyl]carbamate

C15H28N2O3S — CID 107251822

IUPACtert-butyl N-[2-cyclopropyl-2-[(1-oxothian-4-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC1CCS(=O)CC1)C1CC1
InChIInChI=1S/C15H28N2O3S/c1-15(2,3)20-14(18)16-10-13(11-4-5-11)17-12-6-8-21(19)9-7-12/h11-13,17H,4-10H2,1-3H3,(H,16,18)
InChIKeyWMJIZHAUDJHFQH-UHFFFAOYSA-N
MW316.47 g/mol
LogP1.79
Rot. Bonds5

About tert-butyl N-[2-cyclopropyl-2-[(1-oxothian-4-yl)amino]ethyl]carbamate

tert-butyl N-[2-cyclopropyl-2-[(1-oxothian-4-yl)amino]ethyl]carbamate (PubChem CID 107251822) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is tert-butyl N-[2-cyclopropyl-2-[(1-oxothian-4-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-cyclopropyl-2-[(1-oxothian-4-yl)amino]ethyl]carbamate
PubChem CID107251822
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Nametert-butyl N-[2-cyclopropyl-2-[(1-oxothian-4-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC1CCS(=O)CC1)C1CC1
InChIInChI=1S/C15H28N2O3S/c1-15(2,3)20-14(18)16-10-13(11-4-5-11)17-12-6-8-21(19)9-7-12/h11-13,17H,4-10H2,1-3H3,(H,16,18)
InChIKeyWMJIZHAUDJHFQH-UHFFFAOYSA-N
XLogP1.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-cyclopropyl-2-[(4-ethylcyclohexyl)amino]ethyl]carbamate
CID 103699773
tert-butyl N-[2-(azepan-4-ylamino)-2-cyclopropylethyl]carbamate
CID 107251793
tert-butyl N-[2-cyclopropyl-2-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]ethyl]carbamate
CID 113350804
tert-butyl N-[(2R)-2-cyclopropyl-2-(methylamino)ethyl]carbamate
CID 97300299
tert-butyl N-[2-cyclopropyl-2-(methylamino)ethyl]carbamate
CID 67448024
tert-butyl N-[2-cyclopropyl-2-[(3-ethylcyclohexyl)amino]ethyl]carbamate
CID 103699774
tert-butyl N-[2-cyclopropyl-2-[(1-methylpiperidin-3-yl)amino]ethyl]carbamate
CID 107251790
tert-butyl N-[2-cyclopropyl-2-[(2,4,4-trimethylcyclopentyl)amino]ethyl]carbamate
CID 107251762
tert-butyl N-[2-(butan-2-ylamino)-2-cyclopropylethyl]carbamate
CID 103785747
tert-butyl N-[2-(cycloheptylamino)propyl]carbamate
CID 103387396
methyl 2-[[1-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
CID 104578296
tert-butyl N-[2-cyclopentyl-2-(3,3-dimethylbutylamino)ethyl]carbamate
CID 107254500

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-cyclopropyl-2-[(1-oxothian-4-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-cyclopropyl-2-[(1-oxothian-4-yl)amino]ethyl]carbamate (CID 107251822) is tert-butyl N-[2-cyclopropyl-2-[(1-oxothian-4-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-cyclopropyl-2-[(1-oxothian-4-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-cyclopropyl-2-[(1-oxothian-4-yl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCC(NC1CCS(=O)CC1)C1CC1.
What is the InChIKey of tert-butyl N-[2-cyclopropyl-2-[(1-oxothian-4-yl)amino]ethyl]carbamate?
The InChIKey is WMJIZHAUDJHFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-15(2,3)20-14(18)16-10-13(11-4-5-11)17-12-6-8-21(19)9-7-12/h11-13,17H,4-10H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[2-cyclopropyl-2-[(1-oxothian-4-yl)amino]ethyl]carbamate?
tert-butyl N-[2-cyclopropyl-2-[(1-oxothian-4-yl)amino]ethyl]carbamate has a molecular weight of 316.47 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-cyclopropyl-2-[(1-oxothian-4-yl)amino]ethyl]carbamate is sourced from PubChem (CID 107251822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).