tert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate

C19H26N4O5S — CID 70849419

IUPACtert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
SMILESCOc1ccc([N+](=O)[O-])cc1[C@]12CCC[C@@]1(N)CSC(NC(=O)OC(C)(C)C)=N2
InChIInChI=1S/C19H26N4O5S/c1-17(2,3)28-16(24)21-15-22-19(9-5-8-18(19,20)11-29-15)13-10-12(23(25)26)6-7-14(13)27-4/h6-7,10H,5,8-9,11,20H2,1-4H3,(H,21,22,24)/t18-,19-/m1/s1
InChIKeyGPHNUQCFEXXEQM-RTBURBONSA-N
MW422.51 g/mol
LogP3.31
Rot. Bonds3

About tert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate

tert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate (PubChem CID 70849419) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is tert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
PubChem CID70849419
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Nametert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
SMILESCOc1ccc([N+](=O)[O-])cc1[C@]12CCC[C@@]1(N)CSC(NC(=O)OC(C)(C)C)=N2
InChIInChI=1S/C19H26N4O5S/c1-17(2,3)28-16(24)21-15-22-19(9-5-8-18(19,20)11-29-15)13-10-12(23(25)26)6-7-14(13)27-4/h6-7,10H,5,8-9,11,20H2,1-4H3,(H,21,22,24)/t18-,19-/m1/s1
InChIKeyGPHNUQCFEXXEQM-RTBURBONSA-N
XLogP3.31
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate (CID 70849419) is tert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate is COc1ccc([N+](=O)[O-])cc1[C@]12CCC[C@@]1(N)CSC(NC(=O)OC(C)(C)C)=N2.
What is the InChIKey of tert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate?
The InChIKey is GPHNUQCFEXXEQM-RTBURBONSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-17(2,3)28-16(24)21-15-22-19(9-5-8-18(19,20)11-29-15)13-10-12(23(25)26)6-7-14(13)27-4/h6-7,10H,5,8-9,11,20H2,1-4H3,(H,21,22,24)/t18-,19-/m1/s1.
What are the key properties of tert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate?
tert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate has a molecular weight of 422.51 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate is sourced from PubChem (CID 70849419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).