tert-butyl (2R,3S)-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate

C16H27NO4 — CID 18655660

IUPACtert-butyl (2R,3S)-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@H](O)[C@H]1CC1CCCCC1
InChIInChI=1S/C16H27NO4/c1-16(2,3)21-15(20)17-12(13(18)10-14(17)19)9-11-7-5-4-6-8-11/h11-13,18H,4-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyAIABJXASZBKTRP-OLZOCXBDSA-N
MW297.39 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl (2R,3S)-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate

tert-butyl (2R,3S)-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate (PubChem CID 18655660) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
PubChem CID18655660
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Nametert-butyl (2R,3S)-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@H](O)[C@H]1CC1CCCCC1
InChIInChI=1S/C16H27NO4/c1-16(2,3)21-15(20)17-12(13(18)10-14(17)19)9-11-7-5-4-6-8-11/h11-13,18H,4-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyAIABJXASZBKTRP-OLZOCXBDSA-N
XLogP2.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-3-[(2S,3R)-3-hydroxy-2-methylnonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49847057
tert-Butyl (2S)-3-hydroxy-2-isopropyl-5-oxopyrrolidine-1-carboxylate
CID 51342197
Tert-butyl 3-hydroxy-2-(2-methylpropyl)-5-oxopyrrolidine-1-carboxylate
CID 13852081
tert-butyl (2R,3S)-3-hydroxy-2-(2-methylpropyl)-5-oxopyrrolidine-1-carboxylate
CID 10934133
(4S)-3-[(3S)-3-hydroxydecanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101022515
(4S)-3-[(2R,3R,4S)-3-hydroxy-2,4,6-trimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102573005
tert-Butyl 7,8-dioxo-6-azabicyclo[3.2.1]octane-6-carboxylate
CID 139178038
(4S,5S)-4-hydroxy-5-isobutyl-1-t-butoxycarbonyl-2-pyrrolidinone
CID 10901277
2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]acetic acid
CID 11002755
7-[(2S)-1-[(3S)-3-cyclohexyl-3-hydroxypropyl]-5-oxopyrrolidin-2-yl]heptanoic acid
CID 11646062
7-[(2S)-1-[(3R)-3-cyclohexyl-3-hydroxypropyl]-5-oxopyrrolidin-2-yl]heptanoic acid
CID 11653267
tert-butyl (3S)-3-[(R)-hydroxy-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-2-oxopyrrolidine-1-carboxylate
CID 12987482

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate (CID 18655660) is tert-butyl (2R,3S)-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C[C@H](O)[C@H]1CC1CCCCC1.
What is the InChIKey of tert-butyl (2R,3S)-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate?
The InChIKey is AIABJXASZBKTRP-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H27NO4/c1-16(2,3)21-15(20)17-12(13(18)10-14(17)19)9-11-7-5-4-6-8-11/h11-13,18H,4-10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 18655660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).