tert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate

C20H29N3O6 — CID 144580325

IUPACtert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate
SMILESCC(C)N1C(=O)c2cccc([N+](=O)[O-])c2OC(CN(C)C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C20H29N3O6/c1-12(2)22-13(3)16(11-21(7)19(25)29-20(4,5)6)28-17-14(18(22)24)9-8-10-15(17)23(26)27/h8-10,12-13,16H,11H2,1-7H3/t13-,16?/m1/s1
InChIKeyYPVMFUOXPHCOLJ-JBZHPUCOSA-N
MW407.47 g/mol
LogP3.46
Rot. Bonds4

About tert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate

tert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate (PubChem CID 144580325) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate
PubChem CID144580325
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Nametert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate
SMILESCC(C)N1C(=O)c2cccc([N+](=O)[O-])c2OC(CN(C)C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C20H29N3O6/c1-12(2)22-13(3)16(11-21(7)19(25)29-20(4,5)6)28-17-14(18(22)24)9-8-10-15(17)23(26)27/h8-10,12-13,16H,11H2,1-7H3/t13-,16?/m1/s1
InChIKeyYPVMFUOXPHCOLJ-JBZHPUCOSA-N
XLogP3.46
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

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-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate
CID 57345714
methyl-[[(2R,3R)-3-methyl-5-oxo-4-propan-2-yl-9-(pyridine-4-carbonylamino)-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamic acid
CID 90042406
tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate
CID 90063085
tert-butyl 9-nitro-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate
CID 90041853
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
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-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate
CID 170600279
tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 58885060
tert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate
CID 164902810
tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate
CID 118874800

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate (CID 144580325) is tert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate is CC(C)N1C(=O)c2cccc([N+](=O)[O-])c2OC(CN(C)C(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of tert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate?
The InChIKey is YPVMFUOXPHCOLJ-JBZHPUCOSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-12(2)22-13(3)16(11-21(7)19(25)29-20(4,5)6)28-17-14(18(22)24)9-8-10-15(17)23(26)27/h8-10,12-13,16H,11H2,1-7H3/t13-,16?/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate?
tert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate is sourced from PubChem (CID 144580325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).