methyl 1-[(2S)-1-[ethyl(naphthalen-1-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate

C22H29N2O3+ — CID 8741731

IUPACmethyl 1-[(2S)-1-[ethyl(naphthalen-1-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
SMILESCCN(C(=O)[C@H](C)[NH+]1CCC(C(=O)OC)CC1)c1cccc2ccccc12
InChIInChI=1S/C22H28N2O3/c1-4-24(20-11-7-9-17-8-5-6-10-19(17)20)21(25)16(2)23-14-12-18(13-15-23)22(26)27-3/h5-11,16,18H,4,12-15H2,1-3H3/p+1/t16-/m0/s1
InChIKeyWCIPSLLUPONOFA-INIZCTEOSA-O
MW369.49 g/mol
LogP2.05
Rot. Bonds5

About methyl 1-[(2S)-1-[ethyl(naphthalen-1-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate

methyl 1-[(2S)-1-[ethyl(naphthalen-1-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate (PubChem CID 8741731) has the molecular formula C22H29N2O3+ and a molecular weight of 369.49 g/mol. Its IUPAC name is methyl 1-[(2S)-1-[ethyl(naphthalen-1-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-1-[ethyl(naphthalen-1-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
PubChem CID8741731
Molecular FormulaC22H29N2O3+
Molecular Weight369.49 g/mol
Exact Mass369.22
IUPAC Namemethyl 1-[(2S)-1-[ethyl(naphthalen-1-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
SMILESCCN(C(=O)[C@H](C)[NH+]1CCC(C(=O)OC)CC1)c1cccc2ccccc12
InChIInChI=1S/C22H28N2O3/c1-4-24(20-11-7-9-17-8-5-6-10-19(17)20)21(25)16(2)23-14-12-18(13-15-23)22(26)27-3/h5-11,16,18H,4,12-15H2,1-3H3/p+1/t16-/m0/s1
InChIKeyWCIPSLLUPONOFA-INIZCTEOSA-O
XLogP2.05
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 1-[(2S)-1-[ethyl(naphthalen-1-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

(2R)-2-chloro-N-ethyl-N-naphthalen-1-ylpropanamide
CID 2529538
(2R)-N-ethyl-N-naphthalen-1-yl-2-propan-2-ylsulfonylpropanamide
CID 95625088
(2R)-2-amino-N-ethyl-3-methyl-N-naphthalen-1-ylbutanamide
CID 79011768
2-amino-N-ethyl-3-methoxy-N-naphthalen-1-ylpropanamide
CID 81082117
methyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8754462
4-amino-N-ethyl-3-methoxy-N-naphthalen-1-ylbutanamide
CID 103154156
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 38485472
2-amino-N-ethyl-2-methyl-N-naphthalen-1-ylpropanamide
CID 61265760
1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443712
ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8931188
2-(2-chlorophenyl)sulfanyl-N-ethyl-N-naphthalen-1-ylacetamide
CID 2337968
methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate
CID 100969336

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-1-[ethyl(naphthalen-1-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[(2S)-1-[ethyl(naphthalen-1-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate (CID 8741731) is methyl 1-[(2S)-1-[ethyl(naphthalen-1-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-1-[ethyl(naphthalen-1-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[(2S)-1-[ethyl(naphthalen-1-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate is CCN(C(=O)[C@H](C)[NH+]1CCC(C(=O)OC)CC1)c1cccc2ccccc12.
What is the InChIKey of methyl 1-[(2S)-1-[ethyl(naphthalen-1-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
The InChIKey is WCIPSLLUPONOFA-INIZCTEOSA-O. The full InChI is InChI=1S/C22H28N2O3/c1-4-24(20-11-7-9-17-8-5-6-10-19(17)20)21(25)16(2)23-14-12-18(13-15-23)22(26)27-3/h5-11,16,18H,4,12-15H2,1-3H3/p+1/t16-/m0/s1.
What are the key properties of methyl 1-[(2S)-1-[ethyl(naphthalen-1-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
methyl 1-[(2S)-1-[ethyl(naphthalen-1-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate has a molecular weight of 369.49 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-1-[ethyl(naphthalen-1-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8741731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).