methyl N-[1-[4-[hydroxy(methoxy)phosphoryl]oxycyclohexa-2,4-dien-1-yl]-4,4-dimethyl-3-oxopentan-2-yl]carbamate

C16H26NO7P — CID 91302183

IUPACmethyl N-[1-[4-[hydroxy(methoxy)phosphoryl]oxycyclohexa-2,4-dien-1-yl]-4,4-dimethyl-3-oxopentan-2-yl]carbamate
SMILESCOC(=O)NC(CC1C=CC(OP(=O)(O)OC)=CC1)C(=O)C(C)(C)C
InChIInChI=1S/C16H26NO7P/c1-16(2,3)14(18)13(17-15(19)22-4)10-11-6-8-12(9-7-11)24-25(20,21)23-5/h6,8-9,11,13H,7,10H2,1-5H3,(H,17,19)(H,20,21)
InChIKeyLLNSGILWBUTRLE-UHFFFAOYSA-N
MW375.36 g/mol
LogP2.94
Rot. Bonds7

About methyl N-[1-[4-[hydroxy(methoxy)phosphoryl]oxycyclohexa-2,4-dien-1-yl]-4,4-dimethyl-3-oxopentan-2-yl]carbamate

methyl N-[1-[4-[hydroxy(methoxy)phosphoryl]oxycyclohexa-2,4-dien-1-yl]-4,4-dimethyl-3-oxopentan-2-yl]carbamate (PubChem CID 91302183) has the molecular formula C16H26NO7P and a molecular weight of 375.36 g/mol. Its IUPAC name is methyl N-[1-[4-[hydroxy(methoxy)phosphoryl]oxycyclohexa-2,4-dien-1-yl]-4,4-dimethyl-3-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-[hydroxy(methoxy)phosphoryl]oxycyclohexa-2,4-dien-1-yl]-4,4-dimethyl-3-oxopentan-2-yl]carbamate
PubChem CID91302183
Molecular FormulaC16H26NO7P
Molecular Weight375.36 g/mol
Exact Mass375.14
IUPAC Namemethyl N-[1-[4-[hydroxy(methoxy)phosphoryl]oxycyclohexa-2,4-dien-1-yl]-4,4-dimethyl-3-oxopentan-2-yl]carbamate
SMILESCOC(=O)NC(CC1C=CC(OP(=O)(O)OC)=CC1)C(=O)C(C)(C)C
InChIInChI=1S/C16H26NO7P/c1-16(2,3)14(18)13(17-15(19)22-4)10-11-6-8-12(9-7-11)24-25(20,21)23-5/h6,8-9,11,13H,7,10H2,1-5H3,(H,17,19)(H,20,21)
InChIKeyLLNSGILWBUTRLE-UHFFFAOYSA-N
XLogP2.94
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[1-[4-[hydroxy(methoxy)phosphoryl]oxycyclohexa-2,4-dien-1-yl]-4,4-dimethyl-3-oxopentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate
CID 174380018
methyl N-[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate
CID 59450088
tert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate
CID 143601446
methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane
CID 158339082
methyl N-[(3S)-1-(diethylamino)-5,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 59476404
tert-butyl N-(2,2,6,6-tetramethyl-3-oxoheptan-4-yl)carbamate
CID 90394148
methyl 2-[4-(2-fluoro-2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoate
CID 71098397
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate
CID 20653696
2-(4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine
CID 130246395
(2S)-2-[[2-[(2-chloroacetyl)amino]acetyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid
CID 70539560
tert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate
CID 158175189

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[hydroxy(methoxy)phosphoryl]oxycyclohexa-2,4-dien-1-yl]-4,4-dimethyl-3-oxopentan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[4-[hydroxy(methoxy)phosphoryl]oxycyclohexa-2,4-dien-1-yl]-4,4-dimethyl-3-oxopentan-2-yl]carbamate (CID 91302183) is methyl N-[1-[4-[hydroxy(methoxy)phosphoryl]oxycyclohexa-2,4-dien-1-yl]-4,4-dimethyl-3-oxopentan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[4-[hydroxy(methoxy)phosphoryl]oxycyclohexa-2,4-dien-1-yl]-4,4-dimethyl-3-oxopentan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[4-[hydroxy(methoxy)phosphoryl]oxycyclohexa-2,4-dien-1-yl]-4,4-dimethyl-3-oxopentan-2-yl]carbamate is COC(=O)NC(CC1C=CC(OP(=O)(O)OC)=CC1)C(=O)C(C)(C)C.
What is the InChIKey of methyl N-[1-[4-[hydroxy(methoxy)phosphoryl]oxycyclohexa-2,4-dien-1-yl]-4,4-dimethyl-3-oxopentan-2-yl]carbamate?
The InChIKey is LLNSGILWBUTRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26NO7P/c1-16(2,3)14(18)13(17-15(19)22-4)10-11-6-8-12(9-7-11)24-25(20,21)23-5/h6,8-9,11,13H,7,10H2,1-5H3,(H,17,19)(H,20,21).
What are the key properties of methyl N-[1-[4-[hydroxy(methoxy)phosphoryl]oxycyclohexa-2,4-dien-1-yl]-4,4-dimethyl-3-oxopentan-2-yl]carbamate?
methyl N-[1-[4-[hydroxy(methoxy)phosphoryl]oxycyclohexa-2,4-dien-1-yl]-4,4-dimethyl-3-oxopentan-2-yl]carbamate has a molecular weight of 375.36 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[hydroxy(methoxy)phosphoryl]oxycyclohexa-2,4-dien-1-yl]-4,4-dimethyl-3-oxopentan-2-yl]carbamate is sourced from PubChem (CID 91302183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).