ethane;2-methylpropyl (3S)-3-(methoxymethyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylate

C19H37N3O4 — CID 171073033

IUPACethane;2-methylpropyl (3S)-3-(methoxymethyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylate
SMILESCC.COC[C@@H]1CN(C(=O)OCC(C)C)CCN1C(=O)C1CCNCC1
InChIInChI=1S/C17H31N3O4.C2H6/c1-13(2)11-24-17(22)19-8-9-20(15(10-19)12-23-3)16(21)14-4-6-18-7-5-14;1-2/h13-15,18H,4-12H2,1-3H3;1-2H3/t15-;/m0./s1
InChIKeyNKSAZFDFZFYDOH-RSAXXLAASA-N
MW371.52 g/mol
LogP1.96
Rot. Bonds5

About ethane;2-methylpropyl (3S)-3-(methoxymethyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylate

ethane;2-methylpropyl (3S)-3-(methoxymethyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylate (PubChem CID 171073033) has the molecular formula C19H37N3O4 and a molecular weight of 371.52 g/mol. Its IUPAC name is ethane;2-methylpropyl (3S)-3-(methoxymethyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethane;2-methylpropyl (3S)-3-(methoxymethyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylate
PubChem CID171073033
Molecular FormulaC19H37N3O4
Molecular Weight371.52 g/mol
Exact Mass371.28
IUPAC Nameethane;2-methylpropyl (3S)-3-(methoxymethyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylate
SMILESCC.COC[C@@H]1CN(C(=O)OCC(C)C)CCN1C(=O)C1CCNCC1
InChIInChI=1S/C17H31N3O4.C2H6/c1-13(2)11-24-17(22)19-8-9-20(15(10-19)12-23-3)16(21)14-4-6-18-7-5-14;1-2/h13-15,18H,4-12H2,1-3H3;1-2H3/t15-;/m0./s1
InChIKeyNKSAZFDFZFYDOH-RSAXXLAASA-N
XLogP1.96
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropyl (3S)-3-(methoxymethyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethane;2-methylpropyl (3S)-3-(methoxymethyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylate (CID 171073033) is ethane;2-methylpropyl (3S)-3-(methoxymethyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethane;2-methylpropyl (3S)-3-(methoxymethyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethane;2-methylpropyl (3S)-3-(methoxymethyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylate is CC.COC[C@@H]1CN(C(=O)OCC(C)C)CCN1C(=O)C1CCNCC1.
What is the InChIKey of ethane;2-methylpropyl (3S)-3-(methoxymethyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylate?
The InChIKey is NKSAZFDFZFYDOH-RSAXXLAASA-N. The full InChI is InChI=1S/C17H31N3O4.C2H6/c1-13(2)11-24-17(22)19-8-9-20(15(10-19)12-23-3)16(21)14-4-6-18-7-5-14;1-2/h13-15,18H,4-12H2,1-3H3;1-2H3/t15-;/m0./s1.
What are the key properties of ethane;2-methylpropyl (3S)-3-(methoxymethyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylate?
ethane;2-methylpropyl (3S)-3-(methoxymethyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylate has a molecular weight of 371.52 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpropyl (3S)-3-(methoxymethyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 171073033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).