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

C16H30N2O3 — CID 67169940

IUPACtert-butyl-[(3S)-1-(2,2-dimethyloxan-4-yl)pyrrolidin-3-yl]carbamic acid
SMILESCC1(C)CC(N2CC[C@H](N(C(=O)O)C(C)(C)C)C2)CCO1
InChIInChI=1S/C16H30N2O3/c1-15(2,3)18(14(19)20)13-6-8-17(11-13)12-7-9-21-16(4,5)10-12/h12-13H,6-11H2,1-5H3,(H,19,20)/t12?,13-/m0/s1
InChIKeyIVUPKBGWHDAFCM-ABLWVSNPSA-N
MW298.43 g/mol
LogP2.80
Rot. Bonds2

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

tert-butyl-[(3S)-1-(2,2-dimethyloxan-4-yl)pyrrolidin-3-yl]carbamic acid (PubChem CID 67169940) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl-[(3S)-1-(2,2-dimethyloxan-4-yl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S)-1-(2,2-dimethyloxan-4-yl)pyrrolidin-3-yl]carbamic acid
PubChem CID67169940
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl-[(3S)-1-(2,2-dimethyloxan-4-yl)pyrrolidin-3-yl]carbamic acid
SMILESCC1(C)CC(N2CC[C@H](N(C(=O)O)C(C)(C)C)C2)CCO1
InChIInChI=1S/C16H30N2O3/c1-15(2,3)18(14(19)20)13-6-8-17(11-13)12-7-9-21-16(4,5)10-12/h12-13H,6-11H2,1-5H3,(H,19,20)/t12?,13-/m0/s1
InChIKeyIVUPKBGWHDAFCM-ABLWVSNPSA-N
XLogP2.80
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.80
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-(2,2-dimethyloxan-4-yl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S)-1-(2,2-dimethyloxan-4-yl)pyrrolidin-3-yl]carbamic acid (CID 67169940) is tert-butyl-[(3S)-1-(2,2-dimethyloxan-4-yl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S)-1-(2,2-dimethyloxan-4-yl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S)-1-(2,2-dimethyloxan-4-yl)pyrrolidin-3-yl]carbamic acid is CC1(C)CC(N2CC[C@H](N(C(=O)O)C(C)(C)C)C2)CCO1.
What is the InChIKey of tert-butyl-[(3S)-1-(2,2-dimethyloxan-4-yl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is IVUPKBGWHDAFCM-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-15(2,3)18(14(19)20)13-6-8-17(11-13)12-7-9-21-16(4,5)10-12/h12-13H,6-11H2,1-5H3,(H,19,20)/t12?,13-/m0/s1.
What are the key properties of tert-butyl-[(3S)-1-(2,2-dimethyloxan-4-yl)pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3S)-1-(2,2-dimethyloxan-4-yl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 298.43 g/mol, XLogP of 2.80, 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-(2,2-dimethyloxan-4-yl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 67169940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).