methyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate

C12H24N2O4 — CID 140837720

IUPACmethyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate
SMILESCOC(=O)NCCCCC(NC(=O)OC)C(C)C
InChIInChI=1S/C12H24N2O4/c1-9(2)10(14-12(16)18-4)7-5-6-8-13-11(15)17-3/h9-10H,5-8H2,1-4H3,(H,13,15)(H,14,16)
InChIKeyOTATUEFLDARNRP-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.89
Rot. Bonds7

About methyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate

methyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate (PubChem CID 140837720) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate
PubChem CID140837720
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Namemethyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate
SMILESCOC(=O)NCCCCC(NC(=O)OC)C(C)C
InChIInChI=1S/C12H24N2O4/c1-9(2)10(14-12(16)18-4)7-5-6-8-13-11(15)17-3/h9-10H,5-8H2,1-4H3,(H,13,15)(H,14,16)
InChIKeyOTATUEFLDARNRP-UHFFFAOYSA-N
XLogP1.89
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-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

tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate
CID 139570514
methyl N-(2,7-dimethyloctan-3-yl)carbamate
CID 144535621
methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate
CID 11219607
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 89290011
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
methyl 2-chloro-6-(methoxycarbonylamino)hexanoate
CID 131859175
methyl N-(4-methylhexyl)carbamate
CID 126664152
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
4-(methoxycarbonylamino)butylcarbamic acid
CID 139823188
propan-2-yl 4-(methoxycarbonylamino)butanoate
CID 14940599

Frequently Asked Questions

What is the IUPAC name of methyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate?
The IUPAC name of methyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate (CID 140837720) is methyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate.
What is the SMILES notation for methyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate?
The canonical SMILES for methyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate is COC(=O)NCCCCC(NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate?
The InChIKey is OTATUEFLDARNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-9(2)10(14-12(16)18-4)7-5-6-8-13-11(15)17-3/h9-10H,5-8H2,1-4H3,(H,13,15)(H,14,16).
What are the key properties of methyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate?
methyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate has a molecular weight of 260.33 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate is sourced from PubChem (CID 140837720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).