tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate

C17H26N2O3 — CID 140853603

IUPACtert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate
SMILESCOc1ccc([C@@H]2CCNC[C@H]2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-15-11-18-10-9-14(15)12-5-7-13(21-4)8-6-12/h5-8,14-15,18H,9-11H2,1-4H3,(H,19,20)/t14-,15+/m0/s1
InChIKeyNOZXOHYYMCKMSR-LSDHHAIUSA-N
MW306.41 g/mol
LogP2.67
Rot. Bonds3

About tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate (PubChem CID 140853603) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate
PubChem CID140853603
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate
SMILESCOc1ccc([C@@H]2CCNC[C@H]2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-15-11-18-10-9-14(15)12-5-7-13(21-4)8-6-12/h5-8,14-15,18H,9-11H2,1-4H3,(H,19,20)/t14-,15+/m0/s1
InChIKeyNOZXOHYYMCKMSR-LSDHHAIUSA-N
XLogP2.67
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate
CID 95240515
tert-butyl N-[4-(4-fluorophenyl)piperidin-3-yl]carbamate
CID 122360424
tert-butyl N-[(3R)-4-[4-(hydroxymethyl)phenyl]piperidin-3-yl]carbamate
CID 134359003
tert-butyl N-[(3S)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]carbamate
CID 134361248
tert-butyl N-[(2S,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]carbamate
CID 135251327
1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperidin-3-yl]urea
CID 134347434
1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea
CID 134347554
tert-butyl N-[(3R,4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118178604
tert-butyl N-[(4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118297090
tert-butyl N-(4-hydroxypiperidin-3-yl)carbamate;oxalic acid
CID 138108864
[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]carbamic acid
CID 69017541
tert-butyl 2-hydroxy-3-[[2-(4-methoxyphenyl)cyclobutyl]amino]-2-methylpropanoate
CID 136571569

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate (CID 140853603) is tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate is COc1ccc([C@@H]2CCNC[C@H]2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate?
The InChIKey is NOZXOHYYMCKMSR-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-15-11-18-10-9-14(15)12-5-7-13(21-4)8-6-12/h5-8,14-15,18H,9-11H2,1-4H3,(H,19,20)/t14-,15+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate has a molecular weight of 306.41 g/mol, XLogP of 2.67, 3 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)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 140853603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).