2,2-dimethylpropyl-[(1S,2R)-1-(furan-2-yl)-5-hydroxy-2-methylpentyl]carbamic acid

C16H27NO4 — CID 118468803

IUPAC2,2-dimethylpropyl-[(1S,2R)-1-(furan-2-yl)-5-hydroxy-2-methylpentyl]carbamic acid
SMILESC[C@H](CCCO)[C@@H](c1ccco1)N(CC(C)(C)C)C(=O)O
InChIInChI=1S/C16H27NO4/c1-12(7-5-9-18)14(13-8-6-10-21-13)17(15(19)20)11-16(2,3)4/h6,8,10,12,14,18H,5,7,9,11H2,1-4H3,(H,19,20)/t12-,14+/m1/s1
InChIKeyMENUXKOFFIWECJ-OCCSQVGLSA-N
MW297.39 g/mol
LogP3.76
Rot. Bonds7

About 2,2-dimethylpropyl-[(1S,2R)-1-(furan-2-yl)-5-hydroxy-2-methylpentyl]carbamic acid

2,2-dimethylpropyl-[(1S,2R)-1-(furan-2-yl)-5-hydroxy-2-methylpentyl]carbamic acid (PubChem CID 118468803) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[(1S,2R)-1-(furan-2-yl)-5-hydroxy-2-methylpentyl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl-[(1S,2R)-1-(furan-2-yl)-5-hydroxy-2-methylpentyl]carbamic acid
PubChem CID118468803
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name2,2-dimethylpropyl-[(1S,2R)-1-(furan-2-yl)-5-hydroxy-2-methylpentyl]carbamic acid
SMILESC[C@H](CCCO)[C@@H](c1ccco1)N(CC(C)(C)C)C(=O)O
InChIInChI=1S/C16H27NO4/c1-12(7-5-9-18)14(13-8-6-10-21-13)17(15(19)20)11-16(2,3)4/h6,8,10,12,14,18H,5,7,9,11H2,1-4H3,(H,19,20)/t12-,14+/m1/s1
InChIKeyMENUXKOFFIWECJ-OCCSQVGLSA-N
XLogP3.76
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-amino-1-(furan-2-yl)propyl]-methylamino]-2-methylpropan-2-ol
CID 79384583
(4S)-4-amino-4-(furan-2-yl)butan-1-ol
CID 131230101
(4S)-4-amino-4-(furan-2-yl)butan-1-ol;hydrochloride
CID 171231726
tert-butyl N-[(1R,2S)-1-[benzyl(hydroxy)amino]-1-(furan-2-yl)propan-2-yl]carbamate
CID 102069202
[(1S,2R)-1-(furan-2-yl)-4-hydroxy-2-methylbutyl] N-methylcarbamate
CID 144595697
3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide
CID 81400085
3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 104644855
N-(3-hydroxypropyl)-N-propan-2-ylfuran-2-carboxamide
CID 61040244
2-(furan-2-yl)-3,3-dimethylbutanoic acid
CID 83817123
3-[[(1R)-1-(furan-2-yl)ethyl]amino]propan-1-ol
CID 28714744
tert-butyl N-[(1S,2S)-3-ethoxy-1-(furan-2-yl)-2-methylpropyl]-N-methylcarbamate
CID 90141016
(3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid
CID 55292739

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl-[(1S,2R)-1-(furan-2-yl)-5-hydroxy-2-methylpentyl]carbamic acid?
The IUPAC name of 2,2-dimethylpropyl-[(1S,2R)-1-(furan-2-yl)-5-hydroxy-2-methylpentyl]carbamic acid (CID 118468803) is 2,2-dimethylpropyl-[(1S,2R)-1-(furan-2-yl)-5-hydroxy-2-methylpentyl]carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl-[(1S,2R)-1-(furan-2-yl)-5-hydroxy-2-methylpentyl]carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl-[(1S,2R)-1-(furan-2-yl)-5-hydroxy-2-methylpentyl]carbamic acid is C[C@H](CCCO)[C@@H](c1ccco1)N(CC(C)(C)C)C(=O)O.
What is the InChIKey of 2,2-dimethylpropyl-[(1S,2R)-1-(furan-2-yl)-5-hydroxy-2-methylpentyl]carbamic acid?
The InChIKey is MENUXKOFFIWECJ-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H27NO4/c1-12(7-5-9-18)14(13-8-6-10-21-13)17(15(19)20)11-16(2,3)4/h6,8,10,12,14,18H,5,7,9,11H2,1-4H3,(H,19,20)/t12-,14+/m1/s1.
What are the key properties of 2,2-dimethylpropyl-[(1S,2R)-1-(furan-2-yl)-5-hydroxy-2-methylpentyl]carbamic acid?
2,2-dimethylpropyl-[(1S,2R)-1-(furan-2-yl)-5-hydroxy-2-methylpentyl]carbamic acid has a molecular weight of 297.39 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl-[(1S,2R)-1-(furan-2-yl)-5-hydroxy-2-methylpentyl]carbamic acid is sourced from PubChem (CID 118468803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).