tert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate

C20H30N2O3 — CID 99702492

IUPACtert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate
SMILESCC(=O)NC[C@@H]1CCCN(Cc2ccc(C(=O)OC(C)(C)C)cc2)C1
InChIInChI=1S/C20H30N2O3/c1-15(23)21-12-17-6-5-11-22(14-17)13-16-7-9-18(10-8-16)19(24)25-20(2,3)4/h7-10,17H,5-6,11-14H2,1-4H3,(H,21,23)/t17-/m0/s1
InChIKeyNRZRDAVNRJBSRL-KRWDZBQOSA-N
MW346.47 g/mol
LogP2.99
Rot. Bonds5

About tert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate

tert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate (PubChem CID 99702492) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate
PubChem CID99702492
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate
SMILESCC(=O)NC[C@@H]1CCCN(Cc2ccc(C(=O)OC(C)(C)C)cc2)C1
InChIInChI=1S/C20H30N2O3/c1-15(23)21-12-17-6-5-11-22(14-17)13-16-7-9-18(10-8-16)19(24)25-20(2,3)4/h7-10,17H,5-6,11-14H2,1-4H3,(H,21,23)/t17-/m0/s1
InChIKeyNRZRDAVNRJBSRL-KRWDZBQOSA-N
XLogP2.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
CID 95044081
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
N-[[(3R)-1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-3-yl]methyl]acetamide
CID 95219246
4-[[3-(acetamidomethyl)piperidin-1-yl]methyl]-N-(1-methylpyrazol-4-yl)benzamide
CID 50979754
2-[1-[(4-methoxycarbonylphenyl)methyl]piperidin-3-yl]acetic acid
CID 65060247
tert-butyl N-[[(3R)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
CID 97174474
tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate
CID 122641086
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate
CID 122442954
N-[[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]acetamide
CID 58877734
N-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methyl]-2-methylpropanamide
CID 110008877

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate (CID 99702492) is tert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate is CC(=O)NC[C@@H]1CCCN(Cc2ccc(C(=O)OC(C)(C)C)cc2)C1.
What is the InChIKey of tert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is NRZRDAVNRJBSRL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15(23)21-12-17-6-5-11-22(14-17)13-16-7-9-18(10-8-16)19(24)25-20(2,3)4/h7-10,17H,5-6,11-14H2,1-4H3,(H,21,23)/t17-/m0/s1.
What are the key properties of tert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate?
tert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 346.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 99702492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).