1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea

C16H31N3O2 — CID 124840714

IUPAC1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea
SMILESC[C@@H]1CN(C[C@H]2CCCO2)CC[C@@H]1NC(=O)NC(C)(C)C
InChIInChI=1S/C16H31N3O2/c1-12-10-19(11-13-6-5-9-21-13)8-7-14(12)17-15(20)18-16(2,3)4/h12-14H,5-11H2,1-4H3,(H2,17,18,20)/t12-,13-,14+/m1/s1
InChIKeyKVWQMJHJSBYUBJ-MCIONIFRSA-N
MW297.44 g/mol
LogP1.97
Rot. Bonds3

About 1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea

1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea (PubChem CID 124840714) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea
PubChem CID124840714
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea
SMILESC[C@@H]1CN(C[C@H]2CCCO2)CC[C@@H]1NC(=O)NC(C)(C)C
InChIInChI=1S/C16H31N3O2/c1-12-10-19(11-13-6-5-9-21-13)8-7-14(12)17-15(20)18-16(2,3)4/h12-14H,5-11H2,1-4H3,(H2,17,18,20)/t12-,13-,14+/m1/s1
InChIKeyKVWQMJHJSBYUBJ-MCIONIFRSA-N
XLogP1.97
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea with MolForge

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Related Compounds

(3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 98848765
(E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide
CID 97241045
tert-butyl (2S)-2-methyl-4-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carboxylate
CID 124734212
tert-butyl (2R)-2-methyl-4-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carboxylate
CID 124621241
4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63721061
2-[(3R)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 86324388
3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid
CID 117004318
1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837891
3-methyl-1-(oxolan-2-ylmethyl)-N-(3-pyrrolidin-1-ylphenyl)piperidin-4-amine
CID 86783017
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
3-ethyl-1-(oxolan-2-ylmethyl)-N-propylpiperidin-4-amine
CID 114507661
4-methyl-1-(oxan-2-ylmethyl)pyrrolidin-3-ol
CID 127008908

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea (CID 124840714) is 1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea is C[C@@H]1CN(C[C@H]2CCCO2)CC[C@@H]1NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea?
The InChIKey is KVWQMJHJSBYUBJ-MCIONIFRSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-12-10-19(11-13-6-5-9-21-13)8-7-14(12)17-15(20)18-16(2,3)4/h12-14H,5-11H2,1-4H3,(H2,17,18,20)/t12-,13-,14+/m1/s1.
What are the key properties of 1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea?
1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea has a molecular weight of 297.44 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 124840714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).