[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate

C20H30N2O4 — CID 139930508

IUPAC[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate
SMILESCC1CCN(C(=O)Oc2ccc(C[C@H](N)C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C20H30N2O4/c1-14-9-11-22(12-10-14)19(24)25-16-7-5-15(6-8-16)13-17(21)18(23)26-20(2,3)4/h5-8,14,17H,9-13,21H2,1-4H3/t17-/m0/s1
InChIKeyGMVLGBSUQCZDAE-KRWDZBQOSA-N
MW362.47 g/mol
LogP3.13
Rot. Bonds4

About [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate

[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate (PubChem CID 139930508) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate
PubChem CID139930508
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate
SMILESCC1CCN(C(=O)Oc2ccc(C[C@H](N)C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C20H30N2O4/c1-14-9-11-22(12-10-14)19(24)25-16-7-5-15(6-8-16)13-17(21)18(23)26-20(2,3)4/h5-8,14,17H,9-13,21H2,1-4H3/t17-/m0/s1
InChIKeyGMVLGBSUQCZDAE-KRWDZBQOSA-N
XLogP3.13
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate
CID 142677574
[4-(2-aminoethyl)phenyl] 4-methylpiperidine-1-carboxylate
CID 79337661
[4-[(2S)-2-amino-3-cyclopentyloxy-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 142677588
tert-butyl (2R)-2-amino-3-[4-(fluoromethoxy)phenyl]propanoate
CID 71164693
[4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 90830011
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
(2R)-2-amino-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 146352445
(2S)-2-amino-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 141006168
tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
CID 174556643
tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
(4-methoxycarbonylphenyl) 4-methylpiperidine-1-carboxylate
CID 70372833
tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate
CID 123140867

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate?
The IUPAC name of [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate (CID 139930508) is [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate.
What is the SMILES notation for [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate?
The canonical SMILES for [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate is CC1CCN(C(=O)Oc2ccc(C[C@H](N)C(=O)OC(C)(C)C)cc2)CC1.
What is the InChIKey of [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate?
The InChIKey is GMVLGBSUQCZDAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-14-9-11-22(12-10-14)19(24)25-16-7-5-15(6-8-16)13-17(21)18(23)26-20(2,3)4/h5-8,14,17H,9-13,21H2,1-4H3/t17-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate?
[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 139930508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).