benzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane

C43H86N4O6 — CID 159207468

IUPACbenzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane
SMILESC.C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)CN1CCC(CNC(=O)OCc2ccccc2)CC1.O=C(NCC1CCNCC1)OCc1ccccc1
InChIInChI=1S/C20H30N2O4.C14H20N2O2.9CH4/c1-20(2,3)26-18(23)14-22-11-9-16(10-12-22)13-21-19(24)25-15-17-7-5-4-6-8-17;17-14(16-10-12-6-8-15-9-7-12)18-11-13-4-2-1-3-5-13;;;;;;;;;/h4-8,16H,9-15H2,1-3H3,(H,21,24);1-5,12,15H,6-11H2,(H,16,17);9*1H4
InChIKeyKQBHOFZHEWQIIP-UHFFFAOYSA-N
MW755.18 g/mol
LogP10.60
Rot. Bonds10

About benzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane

benzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane (PubChem CID 159207468) has the molecular formula C43H86N4O6 and a molecular weight of 755.18 g/mol. Its IUPAC name is benzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane.

Molecular Properties

Compound Namebenzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane
PubChem CID159207468
Molecular FormulaC43H86N4O6
Molecular Weight755.18 g/mol
Exact Mass754.65
IUPAC Namebenzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane
SMILESC.C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)CN1CCC(CNC(=O)OCc2ccccc2)CC1.O=C(NCC1CCNCC1)OCc1ccccc1
InChIInChI=1S/C20H30N2O4.C14H20N2O2.9CH4/c1-20(2,3)26-18(23)14-22-11-9-16(10-12-22)13-21-19(24)25-15-17-7-5-4-6-8-17;17-14(16-10-12-6-8-15-9-7-12)18-11-13-4-2-1-3-5-13;;;;;;;;;/h4-8,16H,9-15H2,1-3H3,(H,21,24);1-5,12,15H,6-11H2,(H,16,17);9*1H4
InChIKeyKQBHOFZHEWQIIP-UHFFFAOYSA-N
XLogP10.60
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.18
LogP ≤ 510.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride
CID 118798557
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
2-[3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 66566865
2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 96554065
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate
CID 163378131
benzyl N-[(2-oxopiperidin-4-yl)methyl]carbamate
CID 166139678
benzyl N-[[4-(piperidin-4-ylmethyl)morpholin-2-yl]methyl]carbamate
CID 59510483
benzyl N-[2-(4-piperidin-4-ylpiperidin-1-yl)ethyl]carbamate
CID 167312043
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789

Frequently Asked Questions

What is the IUPAC name of benzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane?
The IUPAC name of benzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane (CID 159207468) is benzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane.
What is the SMILES notation for benzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane?
The canonical SMILES for benzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane is C.C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)CN1CCC(CNC(=O)OCc2ccccc2)CC1.O=C(NCC1CCNCC1)OCc1ccccc1.
What is the InChIKey of benzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane?
The InChIKey is KQBHOFZHEWQIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4.C14H20N2O2.9CH4/c1-20(2,3)26-18(23)14-22-11-9-16(10-12-22)13-21-19(24)25-15-17-7-5-4-6-8-17;17-14(16-10-12-6-8-15-9-7-12)18-11-13-4-2-1-3-5-13;;;;;;;;;/h4-8,16H,9-15H2,1-3H3,(H,21,24);1-5,12,15H,6-11H2,(H,16,17);9*1H4.
What are the key properties of benzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane?
benzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane has a molecular weight of 755.18 g/mol, XLogP of 10.60, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane is sourced from PubChem (CID 159207468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).