tert-butyl N-[(5aR,9aS)-4,5,5a,6,9,9a-hexahydro-3,1-benzothiazepin-5-yl]carbamate

C14H22N2O2S — CID 163791167

IUPACtert-butyl N-[(5aR,9aS)-4,5,5a,6,9,9a-hexahydro-3,1-benzothiazepin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CSC=N[C@H]2CC=CC[C@H]12
InChIInChI=1S/C14H22N2O2S/c1-14(2,3)18-13(17)16-12-8-19-9-15-11-7-5-4-6-10(11)12/h4-5,9-12H,6-8H2,1-3H3,(H,16,17)/t10-,11-,12?/m0/s1
InChIKeyMWWDBISQEKJESY-NDQFZYFBSA-N
MW282.41 g/mol
LogP2.99
Rot. Bonds1

About tert-butyl N-[(5aR,9aS)-4,5,5a,6,9,9a-hexahydro-3,1-benzothiazepin-5-yl]carbamate

tert-butyl N-[(5aR,9aS)-4,5,5a,6,9,9a-hexahydro-3,1-benzothiazepin-5-yl]carbamate (PubChem CID 163791167) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is tert-butyl N-[(5aR,9aS)-4,5,5a,6,9,9a-hexahydro-3,1-benzothiazepin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5aR,9aS)-4,5,5a,6,9,9a-hexahydro-3,1-benzothiazepin-5-yl]carbamate
PubChem CID163791167
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Nametert-butyl N-[(5aR,9aS)-4,5,5a,6,9,9a-hexahydro-3,1-benzothiazepin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CSC=N[C@H]2CC=CC[C@H]12
InChIInChI=1S/C14H22N2O2S/c1-14(2,3)18-13(17)16-12-8-19-9-15-11-7-5-4-6-10(11)12/h4-5,9-12H,6-8H2,1-3H3,(H,16,17)/t10-,11-,12?/m0/s1
InChIKeyMWWDBISQEKJESY-NDQFZYFBSA-N
XLogP2.99
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(5aR,9aS)-4,5,5a,6,9,9a-hexahydro-3,1-benzothiazepin-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
tert-butyl N-[(1R,5R,6S)-6-bicyclo[3.1.0]hex-2-enyl]carbamate
CID 129386413
methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 11345843
tert-butyl N-[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
CID 101136349
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate
CID 141194832
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[2-(trifluoromethyl)cyclopropyl]carbamate
CID 126970282

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5aR,9aS)-4,5,5a,6,9,9a-hexahydro-3,1-benzothiazepin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(5aR,9aS)-4,5,5a,6,9,9a-hexahydro-3,1-benzothiazepin-5-yl]carbamate (CID 163791167) is tert-butyl N-[(5aR,9aS)-4,5,5a,6,9,9a-hexahydro-3,1-benzothiazepin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5aR,9aS)-4,5,5a,6,9,9a-hexahydro-3,1-benzothiazepin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5aR,9aS)-4,5,5a,6,9,9a-hexahydro-3,1-benzothiazepin-5-yl]carbamate is CC(C)(C)OC(=O)NC1CSC=N[C@H]2CC=CC[C@H]12.
What is the InChIKey of tert-butyl N-[(5aR,9aS)-4,5,5a,6,9,9a-hexahydro-3,1-benzothiazepin-5-yl]carbamate?
The InChIKey is MWWDBISQEKJESY-NDQFZYFBSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-14(2,3)18-13(17)16-12-8-19-9-15-11-7-5-4-6-10(11)12/h4-5,9-12H,6-8H2,1-3H3,(H,16,17)/t10-,11-,12?/m0/s1.
What are the key properties of tert-butyl N-[(5aR,9aS)-4,5,5a,6,9,9a-hexahydro-3,1-benzothiazepin-5-yl]carbamate?
tert-butyl N-[(5aR,9aS)-4,5,5a,6,9,9a-hexahydro-3,1-benzothiazepin-5-yl]carbamate has a molecular weight of 282.41 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5aR,9aS)-4,5,5a,6,9,9a-hexahydro-3,1-benzothiazepin-5-yl]carbamate is sourced from PubChem (CID 163791167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).