sodium cis-(1S,2R)-2-[[(2R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]carbamoyl]cyclobutane-1-carboxylate

C20H26NNaO4 — CID 166287659

IUPACsodium cis-(1S,2R)-2-[[(2R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]carbamoyl]cyclobutane-1-carboxylate
SMILESC[C@H](Cc1ccc2c(c1)CCC(C)(C)O2)NC(=O)[C@@H]1CC[C@@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C20H27NO4.Na/c1-12(21-18(22)15-5-6-16(15)19(23)24)10-13-4-7-17-14(11-13)8-9-20(2,3)25-17;/h4,7,11-12,15-16H,5-6,8-10H2,1-3H3,(H,21,22)(H,23,24);/q;+1/p-1/t12-,15-,16+;/m1./s1
InChIKeyPMZXGVBDVNTCCX-GDXZHDAUSA-M
MW367.42 g/mol
LogP-1.38
Rot. Bonds5

About sodium cis-(1S,2R)-2-[[(2R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]carbamoyl]cyclobutane-1-carboxylate

sodium cis-(1S,2R)-2-[[(2R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]carbamoyl]cyclobutane-1-carboxylate (PubChem CID 166287659) has the molecular formula C20H26NNaO4 and a molecular weight of 367.42 g/mol. Its IUPAC name is sodium cis-(1S,2R)-2-[[(2R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]carbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namesodium cis-(1S,2R)-2-[[(2R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]carbamoyl]cyclobutane-1-carboxylate
PubChem CID166287659
Molecular FormulaC20H26NNaO4
Molecular Weight367.42 g/mol
Exact Mass367.18
IUPAC Namesodium cis-(1S,2R)-2-[[(2R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]carbamoyl]cyclobutane-1-carboxylate
SMILESC[C@H](Cc1ccc2c(c1)CCC(C)(C)O2)NC(=O)[C@@H]1CC[C@@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C20H27NO4.Na/c1-12(21-18(22)15-5-6-16(15)19(23)24)10-13-4-7-17-14(11-13)8-9-20(2,3)25-17;/h4,7,11-12,15-16H,5-6,8-10H2,1-3H3,(H,21,22)(H,23,24);/q;+1/p-1/t12-,15-,16+;/m1./s1
InChIKeyPMZXGVBDVNTCCX-GDXZHDAUSA-M
XLogP-1.38
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium cis-(1S,2R)-2-[[(2R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]carbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of sodium cis-(1S,2R)-2-[[(2R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]carbamoyl]cyclobutane-1-carboxylate (CID 166287659) is sodium cis-(1S,2R)-2-[[(2R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]carbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for sodium cis-(1S,2R)-2-[[(2R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]carbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for sodium cis-(1S,2R)-2-[[(2R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]carbamoyl]cyclobutane-1-carboxylate is C[C@H](Cc1ccc2c(c1)CCC(C)(C)O2)NC(=O)[C@@H]1CC[C@@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium cis-(1S,2R)-2-[[(2R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]carbamoyl]cyclobutane-1-carboxylate?
The InChIKey is PMZXGVBDVNTCCX-GDXZHDAUSA-M. The full InChI is InChI=1S/C20H27NO4.Na/c1-12(21-18(22)15-5-6-16(15)19(23)24)10-13-4-7-17-14(11-13)8-9-20(2,3)25-17;/h4,7,11-12,15-16H,5-6,8-10H2,1-3H3,(H,21,22)(H,23,24);/q;+1/p-1/t12-,15-,16+;/m1./s1.
What are the key properties of sodium cis-(1S,2R)-2-[[(2R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]carbamoyl]cyclobutane-1-carboxylate?
sodium cis-(1S,2R)-2-[[(2R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]carbamoyl]cyclobutane-1-carboxylate has a molecular weight of 367.42 g/mol, XLogP of -1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium cis-(1S,2R)-2-[[(2R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]carbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 166287659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).