cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate

C16H22O3 — CID 163289434

IUPACcis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H]1COCc1ccccc1
InChIInChI=1S/C16H22O3/c1-16(2,3)19-15(17)14-9-13(14)11-18-10-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyPGWRVDHCYUDYHP-KGLIPLIRSA-N
MW262.35 g/mol
LogP3.18
Rot. Bonds5

About cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate

cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate (PubChem CID 163289434) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
PubChem CID163289434
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namecis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H]1COCc1ccccc1
InChIInChI=1S/C16H22O3/c1-16(2,3)19-15(17)14-9-13(14)11-18-10-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyPGWRVDHCYUDYHP-KGLIPLIRSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate
CID 102228025
cis-tert-butyl (1S,2S)-2-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 169232126
tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 140904864
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1-carboxylate;methanol
CID 142258750
(2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 91127978
tert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate
CID 140904847
[(1R,2R)-2-tert-butylcyclopropyl]methoxymethylbenzene
CID 10878630
tert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate
CID 101498028
tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128527

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate (CID 163289434) is cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@H]1C[C@@H]1COCc1ccccc1.
What is the InChIKey of cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate?
The InChIKey is PGWRVDHCYUDYHP-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22O3/c1-16(2,3)19-15(17)14-9-13(14)11-18-10-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate?
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 163289434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).