tert-butyl N-[(3R,5S)-5-amino-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]carbamate

C19H31N3O3 — CID 118550603

IUPACtert-butyl N-[(3R,5S)-5-amino-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]carbamate
SMILESCOc1cccc(CCN2C[C@@H](N)C[C@@H](NC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C19H31N3O3/c1-19(2,3)25-18(23)21-16-11-15(20)12-22(13-16)9-8-14-6-5-7-17(10-14)24-4/h5-7,10,15-16H,8-9,11-13,20H2,1-4H3,(H,21,23)/t15-,16+/m0/s1
InChIKeySPYNMMWJGHKPMY-JKSUJKDBSA-N
MW349.48 g/mol
LogP2.16
Rot. Bonds5

About tert-butyl N-[(3R,5S)-5-amino-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R,5S)-5-amino-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]carbamate (PubChem CID 118550603) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl N-[(3R,5S)-5-amino-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5S)-5-amino-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]carbamate
PubChem CID118550603
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Nametert-butyl N-[(3R,5S)-5-amino-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]carbamate
SMILESCOc1cccc(CCN2C[C@@H](N)C[C@@H](NC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C19H31N3O3/c1-19(2,3)25-18(23)21-16-11-15(20)12-22(13-16)9-8-14-6-5-7-17(10-14)24-4/h5-7,10,15-16H,8-9,11-13,20H2,1-4H3,(H,21,23)/t15-,16+/m0/s1
InChIKeySPYNMMWJGHKPMY-JKSUJKDBSA-N
XLogP2.16
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[2-(3-methoxyphenyl)ethylamino]cyclobutyl]carbamate
CID 107850172
1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-3-amine
CID 82158725
N-[5-(methanesulfonamido)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methanesulfonamide
CID 118541883
tert-butyl N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 145297046
tert-butyl N-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]carbamate
CID 155730830
tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 83980997
tert-butyl (3S)-3-[3-(3-methoxyphenyl)propanoylamino]pyrrolidine-1-carboxylate
CID 96515811
tert-butyl 3-[(3-methoxyphenyl)methylamino]azetidine-1-carboxylate
CID 63303226
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
tert-butyl N-[1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]carbamate
CID 47065724
tert-butyl N-[3-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 55945960
1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 118550657

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5S)-5-amino-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5S)-5-amino-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]carbamate (CID 118550603) is tert-butyl N-[(3R,5S)-5-amino-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5S)-5-amino-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5S)-5-amino-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]carbamate is COc1cccc(CCN2C[C@@H](N)C[C@@H](NC(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl N-[(3R,5S)-5-amino-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]carbamate?
The InChIKey is SPYNMMWJGHKPMY-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-19(2,3)25-18(23)21-16-11-15(20)12-22(13-16)9-8-14-6-5-7-17(10-14)24-4/h5-7,10,15-16H,8-9,11-13,20H2,1-4H3,(H,21,23)/t15-,16+/m0/s1.
What are the key properties of tert-butyl N-[(3R,5S)-5-amino-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R,5S)-5-amino-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]carbamate has a molecular weight of 349.48 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5S)-5-amino-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 118550603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).