methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoate

C19H29N3O3 — CID 664811

IUPACmethyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)C(C)C
InChIInChI=1S/C19H29N3O3/c1-14(2)17(18(23)25-3)21-19(24)20-16-9-11-22(12-10-16)13-15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3,(H2,20,21,24)/t17-/m0/s1
InChIKeyRRLQVECBYBFEDV-KRWDZBQOSA-N
MW347.46 g/mol
LogP2.15
Rot. Bonds6

About methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoate

methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoate (PubChem CID 664811) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoate
PubChem CID664811
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Namemethyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)C(C)C
InChIInChI=1S/C19H29N3O3/c1-14(2)17(18(23)25-3)21-19(24)20-16-9-11-22(12-10-16)13-15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3,(H2,20,21,24)/t17-/m0/s1
InChIKeyRRLQVECBYBFEDV-KRWDZBQOSA-N
XLogP2.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoate (CID 664811) is methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoate?
The InChIKey is RRLQVECBYBFEDV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-14(2)17(18(23)25-3)21-19(24)20-16-9-11-22(12-10-16)13-15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3,(H2,20,21,24)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoate?
methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoate has a molecular weight of 347.46 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 664811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).