tert-butyl N-[[(2S,3R)-9-amino-3,5-dimethyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate

C20H31N3O4 — CID 71758934

IUPACtert-butyl N-[[(2S,3R)-9-amino-3,5-dimethyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate
SMILESC[C@@H]1CN(C)C(=O)Cc2cc(N)ccc2O[C@@H]1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O4/c1-13-11-22(5)18(24)10-14-9-15(21)7-8-16(14)26-17(13)12-23(6)19(25)27-20(2,3)4/h7-9,13,17H,10-12,21H2,1-6H3/t13-,17-/m1/s1
InChIKeyFKVAGPIVUGMOCL-CXAGYDPISA-N
MW377.49 g/mol
LogP2.53
Rot. Bonds2

About tert-butyl N-[[(2S,3R)-9-amino-3,5-dimethyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[(2S,3R)-9-amino-3,5-dimethyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate (PubChem CID 71758934) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3R)-9-amino-3,5-dimethyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S,3R)-9-amino-3,5-dimethyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate
PubChem CID71758934
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nametert-butyl N-[[(2S,3R)-9-amino-3,5-dimethyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate
SMILESC[C@@H]1CN(C)C(=O)Cc2cc(N)ccc2O[C@@H]1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O4/c1-13-11-22(5)18(24)10-14-9-15(21)7-8-16(14)26-17(13)12-23(6)19(25)27-20(2,3)4/h7-9,13,17H,10-12,21H2,1-6H3/t13-,17-/m1/s1
InChIKeyFKVAGPIVUGMOCL-CXAGYDPISA-N
XLogP2.53
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide
CID 71760153
(2R,3R)-8-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one
CID 71760327
(2R,3R)-9-amino-3-methyl-2-(methylaminomethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one
CID 89304831
tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate
CID 90063140
tert-butyl N-[[(8R,9R)-15-amino-11-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-9-methyl-12-oxo-2,7-dioxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]methyl]-N-methylcarbamate
CID 54752718
tert-butyl N-[[(12R,13R)-19-amino-15-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-13-methyl-16-oxo-2,11-dioxa-15-azabicyclo[15.4.0]henicosa-1(17),18,20-trien-12-yl]methyl]-N-methylcarbamate
CID 54752721
tert-butyl N-[[(2S,3R)-10-amino-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate
CID 118874868
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
1-[[(2R,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71760715
N-[[(2R,3S)-10-amino-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide
CID 71759370
tert-butyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(8-bromo-5-butan-2-yl-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl)methyl]-N-methylcarbamate
CID 159706769
prop-2-enyl N-[[(2R,3R)-9-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate
CID 121269342

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,3R)-9-amino-3,5-dimethyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[(2S,3R)-9-amino-3,5-dimethyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate (CID 71758934) is tert-butyl N-[[(2S,3R)-9-amino-3,5-dimethyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[(2S,3R)-9-amino-3,5-dimethyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[(2S,3R)-9-amino-3,5-dimethyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate is C[C@@H]1CN(C)C(=O)Cc2cc(N)ccc2O[C@@H]1CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2S,3R)-9-amino-3,5-dimethyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate?
The InChIKey is FKVAGPIVUGMOCL-CXAGYDPISA-N. The full InChI is InChI=1S/C20H31N3O4/c1-13-11-22(5)18(24)10-14-9-15(21)7-8-16(14)26-17(13)12-23(6)19(25)27-20(2,3)4/h7-9,13,17H,10-12,21H2,1-6H3/t13-,17-/m1/s1.
What are the key properties of tert-butyl N-[[(2S,3R)-9-amino-3,5-dimethyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[(2S,3R)-9-amino-3,5-dimethyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate has a molecular weight of 377.49 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S,3R)-9-amino-3,5-dimethyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 71758934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).