(1S)-2,2-dichloro-1-methyl-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide

C14H20Cl2N2O3 — CID 97090452

IUPAC(1S)-2,2-dichloro-1-methyl-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide
SMILESC[C@@]1(C(=O)NC2CCN([C@@H]3CCOC3=O)CC2)CC1(Cl)Cl
InChIInChI=1S/C14H20Cl2N2O3/c1-13(8-14(13,15)16)12(20)17-9-2-5-18(6-3-9)10-4-7-21-11(10)19/h9-10H,2-8H2,1H3,(H,17,20)/t10-,13+/m1/s1
InChIKeyUUOYNLNJZKAIEK-MFKMUULPSA-N
MW335.23 g/mol
LogP1.47
Rot. Bonds3

About (1S)-2,2-dichloro-1-methyl-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide

(1S)-2,2-dichloro-1-methyl-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 97090452) has the molecular formula C14H20Cl2N2O3 and a molecular weight of 335.23 g/mol. Its IUPAC name is (1S)-2,2-dichloro-1-methyl-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dichloro-1-methyl-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide
PubChem CID97090452
Molecular FormulaC14H20Cl2N2O3
Molecular Weight335.23 g/mol
Exact Mass334.09
IUPAC Name(1S)-2,2-dichloro-1-methyl-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide
SMILESC[C@@]1(C(=O)NC2CCN([C@@H]3CCOC3=O)CC2)CC1(Cl)Cl
InChIInChI=1S/C14H20Cl2N2O3/c1-13(8-14(13,15)16)12(20)17-9-2-5-18(6-3-9)10-4-7-21-11(10)19/h9-10H,2-8H2,1H3,(H,17,20)/t10-,13+/m1/s1
InChIKeyUUOYNLNJZKAIEK-MFKMUULPSA-N
XLogP1.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dichloro-1-methyl-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dichloro-1-methyl-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide (CID 97090452) is (1S)-2,2-dichloro-1-methyl-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dichloro-1-methyl-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dichloro-1-methyl-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide is C[C@@]1(C(=O)NC2CCN([C@@H]3CCOC3=O)CC2)CC1(Cl)Cl.
What is the InChIKey of (1S)-2,2-dichloro-1-methyl-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide?
The InChIKey is UUOYNLNJZKAIEK-MFKMUULPSA-N. The full InChI is InChI=1S/C14H20Cl2N2O3/c1-13(8-14(13,15)16)12(20)17-9-2-5-18(6-3-9)10-4-7-21-11(10)19/h9-10H,2-8H2,1H3,(H,17,20)/t10-,13+/m1/s1.
What are the key properties of (1S)-2,2-dichloro-1-methyl-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide?
(1S)-2,2-dichloro-1-methyl-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide has a molecular weight of 335.23 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dichloro-1-methyl-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 97090452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).