methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate

C18H28N2O2 — CID 124625205

IUPACmethyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate
SMILESCC[C@H](NC1CCN([C@@H](C)c2ccccc2)CC1)C(=O)OC
InChIInChI=1S/C18H28N2O2/c1-4-17(18(21)22-3)19-16-10-12-20(13-11-16)14(2)15-8-6-5-7-9-15/h5-9,14,16-17,19H,4,10-13H2,1-3H3/t14-,17-/m0/s1
InChIKeyPPAQKLSEGKOUSL-YOEHRIQHSA-N
MW304.43 g/mol
LogP2.75
Rot. Bonds6

About methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate

methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate (PubChem CID 124625205) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate
PubChem CID124625205
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Namemethyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate
SMILESCC[C@H](NC1CCN([C@@H](C)c2ccccc2)CC1)C(=O)OC
InChIInChI=1S/C18H28N2O2/c1-4-17(18(21)22-3)19-16-10-12-20(13-11-16)14(2)15-8-6-5-7-9-15/h5-9,14,16-17,19H,4,10-13H2,1-3H3/t14-,17-/m0/s1
InChIKeyPPAQKLSEGKOUSL-YOEHRIQHSA-N
XLogP2.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate with MolForge

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Related Compounds

2-[[1-(1-phenylethyl)pyrrolidin-3-yl]amino]pentanoic acid
CID 122039894
1-amino-N-[1-(1-phenylethyl)piperidin-4-yl]cyclopropane-1-carboxamide
CID 119879171
3-amino-2-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]butanamide
CID 120503779
N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 98726634
methyl 2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]butanoate
CID 119050461
3-(hydroxymethyl)-N-[1-(1-phenylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide
CID 111444164
2-methyl-N-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 94197653
2-methyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]propanamide
CID 47070507
N-[1-[(1S)-1-phenylethyl]piperidin-4-yl]-2-(4-propoxyphenoxy)acetamide
CID 99808583
1-(2-ethyl-2-hydroxybutyl)-3-[1-(1-phenylethyl)piperidin-4-yl]urea
CID 111422903
N-(1-phenylpropyl)-1-propan-2-ylpiperidin-4-amine
CID 43206638
(3R)-N-ethyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-amine
CID 98177963

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate?
The IUPAC name of methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate (CID 124625205) is methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate is CC[C@H](NC1CCN([C@@H](C)c2ccccc2)CC1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate?
The InChIKey is PPAQKLSEGKOUSL-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-4-17(18(21)22-3)19-16-10-12-20(13-11-16)14(2)15-8-6-5-7-9-15/h5-9,14,16-17,19H,4,10-13H2,1-3H3/t14-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate?
methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate has a molecular weight of 304.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate is sourced from PubChem (CID 124625205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).