tert-butyl-[(3S)-1-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]carbamic acid

C18H26N2O3 — CID 66978240

IUPACtert-butyl-[(3S)-1-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]carbamic acid
SMILESCC1Cc2c(cccc2N2CC[C@H](N(C(=O)O)C(C)(C)C)C2)O1
InChIInChI=1S/C18H26N2O3/c1-12-10-14-15(6-5-7-16(14)23-12)19-9-8-13(11-19)20(17(21)22)18(2,3)4/h5-7,12-13H,8-11H2,1-4H3,(H,21,22)/t12?,13-/m0/s1
InChIKeyDEDZVXWOGSQEBI-ABLWVSNPSA-N
MW318.42 g/mol
LogP3.37
Rot. Bonds2

About tert-butyl-[(3S)-1-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]carbamic acid

tert-butyl-[(3S)-1-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]carbamic acid (PubChem CID 66978240) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl-[(3S)-1-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S)-1-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]carbamic acid
PubChem CID66978240
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl-[(3S)-1-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]carbamic acid
SMILESCC1Cc2c(cccc2N2CC[C@H](N(C(=O)O)C(C)(C)C)C2)O1
InChIInChI=1S/C18H26N2O3/c1-12-10-14-15(6-5-7-16(14)23-12)19-9-8-13(11-19)20(17(21)22)18(2,3)4/h5-7,12-13H,8-11H2,1-4H3,(H,21,22)/t12?,13-/m0/s1
InChIKeyDEDZVXWOGSQEBI-ABLWVSNPSA-N
XLogP3.37
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-1-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S)-1-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]carbamic acid (CID 66978240) is tert-butyl-[(3S)-1-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S)-1-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S)-1-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]carbamic acid is CC1Cc2c(cccc2N2CC[C@H](N(C(=O)O)C(C)(C)C)C2)O1.
What is the InChIKey of tert-butyl-[(3S)-1-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is DEDZVXWOGSQEBI-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-12-10-14-15(6-5-7-16(14)23-12)19-9-8-13(11-19)20(17(21)22)18(2,3)4/h5-7,12-13H,8-11H2,1-4H3,(H,21,22)/t12?,13-/m0/s1.
What are the key properties of tert-butyl-[(3S)-1-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3S)-1-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 318.42 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S)-1-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 66978240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).