tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate

C19H29N3O3 — CID 94375785

IUPACtert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCCN1Cc1cccc(C(N)=O)c1
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)21-12-16-9-4-5-10-22(16)13-14-7-6-8-15(11-14)17(20)23/h6-8,11,16H,4-5,9-10,12-13H2,1-3H3,(H2,20,23)(H,21,24)/t16-/m0/s1
InChIKeyDFJPGUXOCVXGGZ-INIZCTEOSA-N
MW347.46 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate

tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate (PubChem CID 94375785) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate
PubChem CID94375785
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nametert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCCN1Cc1cccc(C(N)=O)c1
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)21-12-16-9-4-5-10-22(16)13-14-7-6-8-15(11-14)17(20)23/h6-8,11,16H,4-5,9-10,12-13H2,1-3H3,(H2,20,23)(H,21,24)/t16-/m0/s1
InChIKeyDFJPGUXOCVXGGZ-INIZCTEOSA-N
XLogP2.66
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[(2R)-1-[(4-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 94799225
tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 60602632
tert-butyl N-[[1-[(4-chlorophenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 83982523
3-[[2-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzamide;hydrochloride
CID 119928553
tert-butyl N-[[1-[3-(morpholin-4-ylmethyl)benzoyl]piperidin-2-yl]methyl]carbamate
CID 56539223
tert-butyl N-[[(2R)-1-[(6-chloropyridazin-3-yl)methyl]piperidin-2-yl]methyl]carbamate
CID 97174292
3-[(1-benzylpyrrolidin-2-yl)methylcarbamoylamino]benzamide
CID 136525958
tert-butyl N-[2-(3-carbamoylphenyl)ethyl]carbamate
CID 137389832
ethyl 1-[(3-carbamoylphenyl)methyl]piperidine-2-carboxylate
CID 115280703
2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetic acid
CID 96553784
tert-butyl N-[[(2R)-1-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate
CID 97174574
methyl 3-[(1-benzylpiperidin-2-yl)methylcarbamoyl]benzoate
CID 60595175

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate (CID 94375785) is tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCCCN1Cc1cccc(C(N)=O)c1.
What is the InChIKey of tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate?
The InChIKey is DFJPGUXOCVXGGZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)21-12-16-9-4-5-10-22(16)13-14-7-6-8-15(11-14)17(20)23/h6-8,11,16H,4-5,9-10,12-13H2,1-3H3,(H2,20,23)(H,21,24)/t16-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate has a molecular weight of 347.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 94375785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).