tert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate

C19H30N2O3 — CID 86587101

IUPACtert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)CC[C@H]1CCO
InChIInChI=1S/C19H30N2O3/c1-19(2,3)24-18(23)20-17-14-21(11-9-16(17)10-12-22)13-15-7-5-4-6-8-15/h4-8,16-17,22H,9-14H2,1-3H3,(H,20,23)/t16-,17+/m0/s1
InChIKeyKNKGGOJKRPCFBK-DLBZAZTESA-N
MW334.46 g/mol
LogP2.78
Rot. Bonds5

About tert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate (PubChem CID 86587101) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate
PubChem CID86587101
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)CC[C@H]1CCO
InChIInChI=1S/C19H30N2O3/c1-19(2,3)24-18(23)20-17-14-21(11-9-16(17)10-12-22)13-15-7-5-4-6-8-15/h4-8,16-17,22H,9-14H2,1-3H3,(H,20,23)/t16-,17+/m0/s1
InChIKeyKNKGGOJKRPCFBK-DLBZAZTESA-N
XLogP2.78
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R,4R)-1-benzyl-4-(2-fluoroethyl)piperidin-3-yl]carbamate
CID 20599298
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate
CID 155294397
tert-butyl N-[(3R,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
CID 102069021
N-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 110000354
ethyl 4-[1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]butanoate
CID 58266875
tert-butyl N-[(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 70110064
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 67801118

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate (CID 86587101) is tert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)CC[C@H]1CCO.
What is the InChIKey of tert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate?
The InChIKey is KNKGGOJKRPCFBK-DLBZAZTESA-N. The full InChI is InChI=1S/C19H30N2O3/c1-19(2,3)24-18(23)20-17-14-21(11-9-16(17)10-12-22)13-15-7-5-4-6-8-15/h4-8,16-17,22H,9-14H2,1-3H3,(H,20,23)/t16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate has a molecular weight of 334.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 86587101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).