methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

C17H31NO6 — CID 87765920

IUPACmethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO6/c1-16(2,3)23-14(20)18(15(21)24-17(4,5)6)12-10-8-9-11-13(19)22-7/h8-12H2,1-7H3
InChIKeyCWKUUDPDPILWPZ-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.89
Rot. Bonds6

About methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (PubChem CID 87765920) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
PubChem CID87765920
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Namemethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO6/c1-16(2,3)23-14(20)18(15(21)24-17(4,5)6)12-10-8-9-11-13(19)22-7/h8-12H2,1-7H3
InChIKeyCWKUUDPDPILWPZ-UHFFFAOYSA-N
XLogP3.89
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-{[(Tert-butoxy)carbonyl](methyl)amino}hexanoic acid
CID 127261591
Methyl 6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonanoate
CID 135071142
Methyl 6-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 101089315
6-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 17952884
methyl 5-(N-t-butoxycarbonyl-N-methylamino)valerate
CID 19753883
6-[5-Carboxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 21932536
N-BOC-N,N-Bis-(5-Methoxycarbonylpentyl)amine
CID 21932553
n-Boc-n,n-bis-(n',n'-bis(5-methoxycarbonylpentyl)-5-carbamyl pentyl)amine
CID 53962169
Ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]hexanoate
CID 58480393
methyl (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 59367235
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-oxohexyl)carbamate
CID 59522938
Methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 59868550

Frequently Asked Questions

What is the IUPAC name of methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The IUPAC name of methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (CID 87765920) is methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The canonical SMILES for methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is COC(=O)CCCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The InChIKey is CWKUUDPDPILWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO6/c1-16(2,3)23-14(20)18(15(21)24-17(4,5)6)12-10-8-9-11-13(19)22-7/h8-12H2,1-7H3.
What are the key properties of methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate has a molecular weight of 345.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is sourced from PubChem (CID 87765920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).