benzyl formate;tert-butyl 4-(3,3-dimethylpentyl)-2-methylpiperazine-1-carboxylate;methyl formate

C27H46N2O6 — CID 166459954

IUPACbenzyl formate;tert-butyl 4-(3,3-dimethylpentyl)-2-methylpiperazine-1-carboxylate;methyl formate
SMILESCCC(C)(C)CCN1CCN(C(=O)OC(C)(C)C)C(C)C1.COC=O.O=COCc1ccccc1
InChIInChI=1S/C17H34N2O2.C8H8O2.C2H4O2/c1-8-17(6,7)9-10-18-11-12-19(14(2)13-18)15(20)21-16(3,4)5;9-7-10-6-8-4-2-1-3-5-8;1-4-2-3/h14H,8-13H2,1-7H3;1-5,7H,6H2;2H,1H3
InChIKeyFDYIZGGIQYDUJS-UHFFFAOYSA-N
MW494.67 g/mol
LogP4.90
Rot. Bonds8

About benzyl formate;tert-butyl 4-(3,3-dimethylpentyl)-2-methylpiperazine-1-carboxylate;methyl formate

benzyl formate;tert-butyl 4-(3,3-dimethylpentyl)-2-methylpiperazine-1-carboxylate;methyl formate (PubChem CID 166459954) has the molecular formula C27H46N2O6 and a molecular weight of 494.67 g/mol. Its IUPAC name is benzyl formate;tert-butyl 4-(3,3-dimethylpentyl)-2-methylpiperazine-1-carboxylate;methyl formate.

Molecular Properties

Compound Namebenzyl formate;tert-butyl 4-(3,3-dimethylpentyl)-2-methylpiperazine-1-carboxylate;methyl formate
PubChem CID166459954
Molecular FormulaC27H46N2O6
Molecular Weight494.67 g/mol
Exact Mass494.34
IUPAC Namebenzyl formate;tert-butyl 4-(3,3-dimethylpentyl)-2-methylpiperazine-1-carboxylate;methyl formate
SMILESCCC(C)(C)CCN1CCN(C(=O)OC(C)(C)C)C(C)C1.COC=O.O=COCc1ccccc1
InChIInChI=1S/C17H34N2O2.C8H8O2.C2H4O2/c1-8-17(6,7)9-10-18-11-12-19(14(2)13-18)15(20)21-16(3,4)5;9-7-10-6-8-4-2-1-3-5-8;1-4-2-3/h14H,8-13H2,1-7H3;1-5,7H,6H2;2H,1H3
InChIKeyFDYIZGGIQYDUJS-UHFFFAOYSA-N
XLogP4.90
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 175984578
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
tert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171383380
benzyl 4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023009
benzyl (2S)-4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023012
tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 176508059
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
tert-butyl (2R)-4-(3-ethoxy-3-oxopropyl)-2-methylpiperazine-1-carboxylate
CID 130211602
tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate
CID 169408791
tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
CID 95777078
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851

Frequently Asked Questions

What is the IUPAC name of benzyl formate;tert-butyl 4-(3,3-dimethylpentyl)-2-methylpiperazine-1-carboxylate;methyl formate?
The IUPAC name of benzyl formate;tert-butyl 4-(3,3-dimethylpentyl)-2-methylpiperazine-1-carboxylate;methyl formate (CID 166459954) is benzyl formate;tert-butyl 4-(3,3-dimethylpentyl)-2-methylpiperazine-1-carboxylate;methyl formate.
What is the SMILES notation for benzyl formate;tert-butyl 4-(3,3-dimethylpentyl)-2-methylpiperazine-1-carboxylate;methyl formate?
The canonical SMILES for benzyl formate;tert-butyl 4-(3,3-dimethylpentyl)-2-methylpiperazine-1-carboxylate;methyl formate is CCC(C)(C)CCN1CCN(C(=O)OC(C)(C)C)C(C)C1.COC=O.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;tert-butyl 4-(3,3-dimethylpentyl)-2-methylpiperazine-1-carboxylate;methyl formate?
The InChIKey is FDYIZGGIQYDUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O2.C8H8O2.C2H4O2/c1-8-17(6,7)9-10-18-11-12-19(14(2)13-18)15(20)21-16(3,4)5;9-7-10-6-8-4-2-1-3-5-8;1-4-2-3/h14H,8-13H2,1-7H3;1-5,7H,6H2;2H,1H3.
What are the key properties of benzyl formate;tert-butyl 4-(3,3-dimethylpentyl)-2-methylpiperazine-1-carboxylate;methyl formate?
benzyl formate;tert-butyl 4-(3,3-dimethylpentyl)-2-methylpiperazine-1-carboxylate;methyl formate has a molecular weight of 494.67 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;tert-butyl 4-(3,3-dimethylpentyl)-2-methylpiperazine-1-carboxylate;methyl formate is sourced from PubChem (CID 166459954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).