propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate

C15H22ClN3O3 — CID 154077034

IUPACpropan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@H](C)Oc2cnc(Cl)nc2)CC1
InChIInChI=1S/C15H22ClN3O3/c1-10(2)21-15(20)19-6-4-12(5-7-19)11(3)22-13-8-17-14(16)18-9-13/h8-12H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyBPIBKBUOZRCMPN-NSHDSACASA-N
MW327.81 g/mol
LogP3.15
Rot. Bonds4

About propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate

propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate (PubChem CID 154077034) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate
PubChem CID154077034
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Namepropan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@H](C)Oc2cnc(Cl)nc2)CC1
InChIInChI=1S/C15H22ClN3O3/c1-10(2)21-15(20)19-6-4-12(5-7-19)11(3)22-13-8-17-14(16)18-9-13/h8-12H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyBPIBKBUOZRCMPN-NSHDSACASA-N
XLogP3.15
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-chloro-6H,7H,8H-pyrimido[5,4-b][1,4]oxazine-8-carboxylate
CID 129974440
Tert-butyl 4-[(2-chloropyrimidin-5-yl)oxymethyl]-4-fluoropiperidine-1-carboxylate
CID 87110655
5-[4-[(2-Chloropyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 87111307
5-[(3R,4S)-4-[(2-chloropyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 87111308
5-[(3S,4R)-4-[(2-chloropyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 87111310
5-[(3S)-4-[1-(2-chloropyrimidin-5-yl)oxyethyl]-3-fluoropiperidin-1-yl]-3-ethyl-1,2,4-oxadiazole
CID 87113112
5-[4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidin-1-yl]-3-(1,1-difluoroethyl)-1,2,4-oxadiazole
CID 87113117
2-Chloro-5-((1-(2-ethyl-2-fluorobutyl)piperidin-4-yl)methoxy)pyrimidine
CID 90017722
2-Chloro-5-((1-(2-fluoro-2-methylpropyl)piperidin-4-yl)methoxy)pyrimidine
CID 90018951
(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylic acid
CID 121409243
4-[(4-Aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylic acid
CID 121409247
(3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylic acid
CID 121409249

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate (CID 154077034) is propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC([C@H](C)Oc2cnc(Cl)nc2)CC1.
What is the InChIKey of propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate?
The InChIKey is BPIBKBUOZRCMPN-NSHDSACASA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-10(2)21-15(20)19-6-4-12(5-7-19)11(3)22-13-8-17-14(16)18-9-13/h8-12H,4-7H2,1-3H3/t11-/m0/s1.
What are the key properties of propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate?
propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate has a molecular weight of 327.81 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 154077034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).